11-azaniumyl-12-[[2-azaniumyl-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]-10-oxododecanoate;13-azaniumyl-14-[[2-azaniumyl-3-(9-carboxynonylamino)-3-oxopropyl]disulfanyl]-12-oxotetradecanoate;12-azaniumyl-13-[[2-azaniumyl-3-(8-carboxyoctylamino)-3-oxopropyl]disulfanyl]-11-oxotridecanoate;11-[[2-azaniumyl-3-[(2-azaniumyl-14-carboxy-3-oxotetradecyl)disulfanyl]propanoyl]amino]undecanoate

C104H200N12O24S8+4 — CID 161315357

IUPAC11-azaniumyl-12-[[2-azaniumyl-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]-10-oxododecanoate;13-azaniumyl-14-[[2-azaniumyl-3-(9-carboxynonylamino)-3-oxopropyl]disulfanyl]-12-oxotetradecanoate;12-azaniumyl-13-[[2-azaniumyl-3-(8-carboxyoctylamino)-3-oxopropyl]disulfanyl]-11-oxotridecanoate;11-[[2-azaniumyl-3-[(2-azaniumyl-14-carboxy-3-oxotetradecyl)disulfanyl]propanoyl]amino]undecanoate
SMILES[NH3+]C(CSSCC([NH3+])C(=O)NCCCCCCCC(=O)O)C(=O)CCCCCCCCC(=O)[O-].[NH3+]C(CSSCC([NH3+])C(=O)NCCCCCCCCC(=O)O)C(=O)CCCCCCCCCC(=O)[O-].[NH3+]C(CSSCC([NH3+])C(=O)NCCCCCCCCCC(=O)O)C(=O)CCCCCCCCCCC(=O)[O-].[NH3+]C(CSSCC([NH3+])C(=O)NCCCCCCCCCCC(=O)[O-])C(=O)CCCCCCCCCCCC(=O)O
InChIInChI=1S/C29H55N3O6S2.C27H51N3O6S2.C25H47N3O6S2.C23H43N3O6S2/c30-24(26(33)18-14-10-6-2-1-3-7-11-15-19-27(34)35)22-39-40-23-25(31)29(38)32-21-17-13-9-5-4-8-12-16-20-28(36)37;28-22(24(31)16-12-8-4-1-2-5-9-13-17-25(32)33)20-37-38-21-23(29)27(36)30-19-15-11-7-3-6-10-14-18-26(34)35;26-20(22(29)14-10-6-2-1-3-7-11-15-23(30)31)18-35-36-19-21(27)25(34)28-17-13-9-5-4-8-12-16-24(32)33;24-18(20(27)12-8-4-1-2-5-9-13-21(28)29)16-33-34-17-19(25)23(32)26-15-11-7-3-6-10-14-22(30)31/h24-25H,1-23,30-31H2,(H,32,38)(H,34,35)(H,36,37);22-23H,1-21,28-29H2,(H,30,36)(H,32,33)(H,34,35);20-21H,1-19,26-27H2,(H,28,34)(H,30,31)(H,32,33);18-19H,1-17,24-25H2,(H,26,32)(H,28,29)(H,30,31)/p+4
InChIKeyVJKRFFNYIMUHHR-UHFFFAOYSA-R
MW2259.34 g/mol
LogP6.96
Rot. Bonds108

About 11-azaniumyl-12-[[2-azaniumyl-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]-10-oxododecanoate;13-azaniumyl-14-[[2-azaniumyl-3-(9-carboxynonylamino)-3-oxopropyl]disulfanyl]-12-oxotetradecanoate;12-azaniumyl-13-[[2-azaniumyl-3-(8-carboxyoctylamino)-3-oxopropyl]disulfanyl]-11-oxotridecanoate;11-[[2-azaniumyl-3-[(2-azaniumyl-14-carboxy-3-oxotetradecyl)disulfanyl]propanoyl]amino]undecanoate

11-azaniumyl-12-[[2-azaniumyl-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]-10-oxododecanoate;13-azaniumyl-14-[[2-azaniumyl-3-(9-carboxynonylamino)-3-oxopropyl]disulfanyl]-12-oxotetradecanoate;12-azaniumyl-13-[[2-azaniumyl-3-(8-carboxyoctylamino)-3-oxopropyl]disulfanyl]-11-oxotridecanoate;11-[[2-azaniumyl-3-[(2-azaniumyl-14-carboxy-3-oxotetradecyl)disulfanyl]propanoyl]amino]undecanoate (PubChem CID 161315357) has the molecular formula C104H200N12O24S8+4 and a molecular weight of 2259.34 g/mol. Its IUPAC name is 11-azaniumyl-12-[[2-azaniumyl-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]-10-oxododecanoate;13-azaniumyl-14-[[2-azaniumyl-3-(9-carboxynonylamino)-3-oxopropyl]disulfanyl]-12-oxotetradecanoate;12-azaniumyl-13-[[2-azaniumyl-3-(8-carboxyoctylamino)-3-oxopropyl]disulfanyl]-11-oxotridecanoate;11-[[2-azaniumyl-3-[(2-azaniumyl-14-carboxy-3-oxotetradecyl)disulfanyl]propanoyl]amino]undecanoate.

Molecular Properties

Compound Name11-azaniumyl-12-[[2-azaniumyl-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]-10-oxododecanoate;13-azaniumyl-14-[[2-azaniumyl-3-(9-carboxynonylamino)-3-oxopropyl]disulfanyl]-12-oxotetradecanoate;12-azaniumyl-13-[[2-azaniumyl-3-(8-carboxyoctylamino)-3-oxopropyl]disulfanyl]-11-oxotridecanoate;11-[[2-azaniumyl-3-[(2-azaniumyl-14-carboxy-3-oxotetradecyl)disulfanyl]propanoyl]amino]undecanoate
PubChem CID161315357
Molecular FormulaC104H200N12O24S8+4
Molecular Weight2259.34 g/mol
Exact Mass2257.25
IUPAC Name11-azaniumyl-12-[[2-azaniumyl-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]-10-oxododecanoate;13-azaniumyl-14-[[2-azaniumyl-3-(9-carboxynonylamino)-3-oxopropyl]disulfanyl]-12-oxotetradecanoate;12-azaniumyl-13-[[2-azaniumyl-3-(8-carboxyoctylamino)-3-oxopropyl]disulfanyl]-11-oxotridecanoate;11-[[2-azaniumyl-3-[(2-azaniumyl-14-carboxy-3-oxotetradecyl)disulfanyl]propanoyl]amino]undecanoate
SMILES[NH3+]C(CSSCC([NH3+])C(=O)NCCCCCCCC(=O)O)C(=O)CCCCCCCCC(=O)[O-].[NH3+]C(CSSCC([NH3+])C(=O)NCCCCCCCCC(=O)O)C(=O)CCCCCCCCCC(=O)[O-].[NH3+]C(CSSCC([NH3+])C(=O)NCCCCCCCCCC(=O)O)C(=O)CCCCCCCCCCC(=O)[O-].[NH3+]C(CSSCC([NH3+])C(=O)NCCCCCCCCCCC(=O)[O-])C(=O)CCCCCCCCCCCC(=O)O
InChIInChI=1S/C29H55N3O6S2.C27H51N3O6S2.C25H47N3O6S2.C23H43N3O6S2/c30-24(26(33)18-14-10-6-2-1-3-7-11-15-19-27(34)35)22-39-40-23-25(31)29(38)32-21-17-13-9-5-4-8-12-16-20-28(36)37;28-22(24(31)16-12-8-4-1-2-5-9-13-17-25(32)33)20-37-38-21-23(29)27(36)30-19-15-11-7-3-6-10-14-18-26(34)35;26-20(22(29)14-10-6-2-1-3-7-11-15-23(30)31)18-35-36-19-21(27)25(34)28-17-13-9-5-4-8-12-16-24(32)33;24-18(20(27)12-8-4-1-2-5-9-13-21(28)29)16-33-34-17-19(25)23(32)26-15-11-7-3-6-10-14-22(30)31/h24-25H,1-23,30-31H2,(H,32,38)(H,34,35)(H,36,37);22-23H,1-21,28-29H2,(H,30,36)(H,32,33)(H,34,35);20-21H,1-19,26-27H2,(H,28,34)(H,30,31)(H,32,33);18-19H,1-17,24-25H2,(H,26,32)(H,28,29)(H,30,31)/p+4
InChIKeyVJKRFFNYIMUHHR-UHFFFAOYSA-R
XLogP6.96
TPSA715.52 Ų
H-Bond Donors16
H-Bond Acceptors28
Rotatable Bonds108
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002259.34
LogP ≤ 56.96
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 11-azaniumyl-12-[[2-azaniumyl-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]-10-oxododecanoate;13-azaniumyl-14-[[2-azaniumyl-3-(9-carboxynonylamino)-3-oxopropyl]disulfanyl]-12-oxotetradecanoate;12-azaniumyl-13-[[2-azaniumyl-3-(8-carboxyoctylamino)-3-oxopropyl]disulfanyl]-11-oxotridecanoate;11-[[2-azaniumyl-3-[(2-azaniumyl-14-carboxy-3-oxotetradecyl)disulfanyl]propanoyl]amino]undecanoate with MolForge

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Launch Full Analysis

Related Compounds

14-[[2-amino-3-[[2-amino-3-(13-carboxytridecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]tetradecanoic acid
CID 129089504
12-[[2-amino-3-[[2-amino-3-(11-carboxyundecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid
CID 89495848
8-[[2-amino-3-[[2-amino-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]octanoic acid
CID 89495837
12-[[2-amino-3-[[2-amino-3-(dodecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid
CID 129089614
7-hydroxy-7-oxoheptanoate
CID 5459958
7-[(2-methyl-3-methylsulfanylpropanoyl)amino]heptanoic acid
CID 119227388
hexanedioate;hexanedioic acid
CID 90469810
7-(2-methylbutanoylamino)heptanoic acid
CID 24690343
6-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hexanoic acid
CID 119220138
diazanium;hexanedioate;hexanedioic acid
CID 159515789
7-(2-propylpentanoylamino)heptanoic acid
CID 82985548
lithium;butanedioic acid;6-hydroxy-6-oxohexanoate
CID 175049997

Frequently Asked Questions

What is the IUPAC name of 11-azaniumyl-12-[[2-azaniumyl-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]-10-oxododecanoate;13-azaniumyl-14-[[2-azaniumyl-3-(9-carboxynonylamino)-3-oxopropyl]disulfanyl]-12-oxotetradecanoate;12-azaniumyl-13-[[2-azaniumyl-3-(8-carboxyoctylamino)-3-oxopropyl]disulfanyl]-11-oxotridecanoate;11-[[2-azaniumyl-3-[(2-azaniumyl-14-carboxy-3-oxotetradecyl)disulfanyl]propanoyl]amino]undecanoate?
The IUPAC name of 11-azaniumyl-12-[[2-azaniumyl-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]-10-oxododecanoate;13-azaniumyl-14-[[2-azaniumyl-3-(9-carboxynonylamino)-3-oxopropyl]disulfanyl]-12-oxotetradecanoate;12-azaniumyl-13-[[2-azaniumyl-3-(8-carboxyoctylamino)-3-oxopropyl]disulfanyl]-11-oxotridecanoate;11-[[2-azaniumyl-3-[(2-azaniumyl-14-carboxy-3-oxotetradecyl)disulfanyl]propanoyl]amino]undecanoate (CID 161315357) is 11-azaniumyl-12-[[2-azaniumyl-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]-10-oxododecanoate;13-azaniumyl-14-[[2-azaniumyl-3-(9-carboxynonylamino)-3-oxopropyl]disulfanyl]-12-oxotetradecanoate;12-azaniumyl-13-[[2-azaniumyl-3-(8-carboxyoctylamino)-3-oxopropyl]disulfanyl]-11-oxotridecanoate;11-[[2-azaniumyl-3-[(2-azaniumyl-14-carboxy-3-oxotetradecyl)disulfanyl]propanoyl]amino]undecanoate.
What is the SMILES notation for 11-azaniumyl-12-[[2-azaniumyl-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]-10-oxododecanoate;13-azaniumyl-14-[[2-azaniumyl-3-(9-carboxynonylamino)-3-oxopropyl]disulfanyl]-12-oxotetradecanoate;12-azaniumyl-13-[[2-azaniumyl-3-(8-carboxyoctylamino)-3-oxopropyl]disulfanyl]-11-oxotridecanoate;11-[[2-azaniumyl-3-[(2-azaniumyl-14-carboxy-3-oxotetradecyl)disulfanyl]propanoyl]amino]undecanoate?
The canonical SMILES for 11-azaniumyl-12-[[2-azaniumyl-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]-10-oxododecanoate;13-azaniumyl-14-[[2-azaniumyl-3-(9-carboxynonylamino)-3-oxopropyl]disulfanyl]-12-oxotetradecanoate;12-azaniumyl-13-[[2-azaniumyl-3-(8-carboxyoctylamino)-3-oxopropyl]disulfanyl]-11-oxotridecanoate;11-[[2-azaniumyl-3-[(2-azaniumyl-14-carboxy-3-oxotetradecyl)disulfanyl]propanoyl]amino]undecanoate is [NH3+]C(CSSCC([NH3+])C(=O)NCCCCCCCC(=O)O)C(=O)CCCCCCCCC(=O)[O-].[NH3+]C(CSSCC([NH3+])C(=O)NCCCCCCCCC(=O)O)C(=O)CCCCCCCCCC(=O)[O-].[NH3+]C(CSSCC([NH3+])C(=O)NCCCCCCCCCC(=O)O)C(=O)CCCCCCCCCCC(=O)[O-].[NH3+]C(CSSCC([NH3+])C(=O)NCCCCCCCCCCC(=O)[O-])C(=O)CCCCCCCCCCCC(=O)O.
What is the InChIKey of 11-azaniumyl-12-[[2-azaniumyl-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]-10-oxododecanoate;13-azaniumyl-14-[[2-azaniumyl-3-(9-carboxynonylamino)-3-oxopropyl]disulfanyl]-12-oxotetradecanoate;12-azaniumyl-13-[[2-azaniumyl-3-(8-carboxyoctylamino)-3-oxopropyl]disulfanyl]-11-oxotridecanoate;11-[[2-azaniumyl-3-[(2-azaniumyl-14-carboxy-3-oxotetradecyl)disulfanyl]propanoyl]amino]undecanoate?
The InChIKey is VJKRFFNYIMUHHR-UHFFFAOYSA-R. The full InChI is InChI=1S/C29H55N3O6S2.C27H51N3O6S2.C25H47N3O6S2.C23H43N3O6S2/c30-24(26(33)18-14-10-6-2-1-3-7-11-15-19-27(34)35)22-39-40-23-25(31)29(38)32-21-17-13-9-5-4-8-12-16-20-28(36)37;28-22(24(31)16-12-8-4-1-2-5-9-13-17-25(32)33)20-37-38-21-23(29)27(36)30-19-15-11-7-3-6-10-14-18-26(34)35;26-20(22(29)14-10-6-2-1-3-7-11-15-23(30)31)18-35-36-19-21(27)25(34)28-17-13-9-5-4-8-12-16-24(32)33;24-18(20(27)12-8-4-1-2-5-9-13-21(28)29)16-33-34-17-19(25)23(32)26-15-11-7-3-6-10-14-22(30)31/h24-25H,1-23,30-31H2,(H,32,38)(H,34,35)(H,36,37);22-23H,1-21,28-29H2,(H,30,36)(H,32,33)(H,34,35);20-21H,1-19,26-27H2,(H,28,34)(H,30,31)(H,32,33);18-19H,1-17,24-25H2,(H,26,32)(H,28,29)(H,30,31)/p+4.
What are the key properties of 11-azaniumyl-12-[[2-azaniumyl-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]-10-oxododecanoate;13-azaniumyl-14-[[2-azaniumyl-3-(9-carboxynonylamino)-3-oxopropyl]disulfanyl]-12-oxotetradecanoate;12-azaniumyl-13-[[2-azaniumyl-3-(8-carboxyoctylamino)-3-oxopropyl]disulfanyl]-11-oxotridecanoate;11-[[2-azaniumyl-3-[(2-azaniumyl-14-carboxy-3-oxotetradecyl)disulfanyl]propanoyl]amino]undecanoate?
11-azaniumyl-12-[[2-azaniumyl-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]-10-oxododecanoate;13-azaniumyl-14-[[2-azaniumyl-3-(9-carboxynonylamino)-3-oxopropyl]disulfanyl]-12-oxotetradecanoate;12-azaniumyl-13-[[2-azaniumyl-3-(8-carboxyoctylamino)-3-oxopropyl]disulfanyl]-11-oxotridecanoate;11-[[2-azaniumyl-3-[(2-azaniumyl-14-carboxy-3-oxotetradecyl)disulfanyl]propanoyl]amino]undecanoate has a molecular weight of 2259.34 g/mol, XLogP of 6.96, 108 rotatable bonds, 16 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 11-azaniumyl-12-[[2-azaniumyl-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]-10-oxododecanoate;13-azaniumyl-14-[[2-azaniumyl-3-(9-carboxynonylamino)-3-oxopropyl]disulfanyl]-12-oxotetradecanoate;12-azaniumyl-13-[[2-azaniumyl-3-(8-carboxyoctylamino)-3-oxopropyl]disulfanyl]-11-oxotridecanoate;11-[[2-azaniumyl-3-[(2-azaniumyl-14-carboxy-3-oxotetradecyl)disulfanyl]propanoyl]amino]undecanoate is sourced from PubChem (CID 161315357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).