4-[(5S,8S,11R)-8-(2,2-dimethylpropyl)-3,6,9,13-tetraoxo-11-undecyl-1,4,7,10-tetrazacyclotridec-5-yl]butylazanium chloride

C29H56ClN5O4 — CID 10555142

IUPAC4-[(5S,8S,11R)-8-(2,2-dimethylpropyl)-3,6,9,13-tetraoxo-11-undecyl-1,4,7,10-tetrazacyclotridec-5-yl]butylazanium chloride
SMILESCCCCCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(C)(C)C)C(=O)N1.[Cl-]
InChIInChI=1S/C29H55N5O4.ClH/c1-5-6-7-8-9-10-11-12-13-16-22-19-25(35)31-21-26(36)33-23(17-14-15-18-30)27(37)34-24(28(38)32-22)20-29(2,3)4;/h22-24H,5-21,30H2,1-4H3,(H,31,35)(H,32,38)(H,33,36)(H,34,37);1H/t22-,23+,24+;/m1./s1
InChIKeyNXDBMLLUUDEYTD-ZNBHNGSHSA-N
MW574.25 g/mol
LogP-0.27
Rot. Bonds15

About 4-[(5S,8S,11R)-8-(2,2-dimethylpropyl)-3,6,9,13-tetraoxo-11-undecyl-1,4,7,10-tetrazacyclotridec-5-yl]butylazanium chloride

4-[(5S,8S,11R)-8-(2,2-dimethylpropyl)-3,6,9,13-tetraoxo-11-undecyl-1,4,7,10-tetrazacyclotridec-5-yl]butylazanium chloride (PubChem CID 10555142) has the molecular formula C29H56ClN5O4 and a molecular weight of 574.25 g/mol. Its IUPAC name is 4-[(5S,8S,11R)-8-(2,2-dimethylpropyl)-3,6,9,13-tetraoxo-11-undecyl-1,4,7,10-tetrazacyclotridec-5-yl]butylazanium chloride.

Molecular Properties

Compound Name4-[(5S,8S,11R)-8-(2,2-dimethylpropyl)-3,6,9,13-tetraoxo-11-undecyl-1,4,7,10-tetrazacyclotridec-5-yl]butylazanium chloride
PubChem CID10555142
Molecular FormulaC29H56ClN5O4
Molecular Weight574.25 g/mol
Exact Mass573.40
IUPAC Name4-[(5S,8S,11R)-8-(2,2-dimethylpropyl)-3,6,9,13-tetraoxo-11-undecyl-1,4,7,10-tetrazacyclotridec-5-yl]butylazanium chloride
SMILESCCCCCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(C)(C)C)C(=O)N1.[Cl-]
InChIInChI=1S/C29H55N5O4.ClH/c1-5-6-7-8-9-10-11-12-13-16-22-19-25(35)31-21-26(36)33-23(17-14-15-18-30)27(37)34-24(28(38)32-22)20-29(2,3)4;/h22-24H,5-21,30H2,1-4H3,(H,31,35)(H,32,38)(H,33,36)(H,34,37);1H/t22-,23+,24+;/m1./s1
InChIKeyNXDBMLLUUDEYTD-ZNBHNGSHSA-N
XLogP-0.27
TPSA144.04 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.25
LogP ≤ 5-0.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5S,8S,11R)-8-(2,2-dimethylpropyl)-3,6,9,13-tetraoxo-11-undecyl-1,4,7,10-tetrazacyclotridec-5-yl]butylazanium chloride?
The IUPAC name of 4-[(5S,8S,11R)-8-(2,2-dimethylpropyl)-3,6,9,13-tetraoxo-11-undecyl-1,4,7,10-tetrazacyclotridec-5-yl]butylazanium chloride (CID 10555142) is 4-[(5S,8S,11R)-8-(2,2-dimethylpropyl)-3,6,9,13-tetraoxo-11-undecyl-1,4,7,10-tetrazacyclotridec-5-yl]butylazanium chloride.
What is the SMILES notation for 4-[(5S,8S,11R)-8-(2,2-dimethylpropyl)-3,6,9,13-tetraoxo-11-undecyl-1,4,7,10-tetrazacyclotridec-5-yl]butylazanium chloride?
The canonical SMILES for 4-[(5S,8S,11R)-8-(2,2-dimethylpropyl)-3,6,9,13-tetraoxo-11-undecyl-1,4,7,10-tetrazacyclotridec-5-yl]butylazanium chloride is CCCCCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(C)(C)C)C(=O)N1.[Cl-].
What is the InChIKey of 4-[(5S,8S,11R)-8-(2,2-dimethylpropyl)-3,6,9,13-tetraoxo-11-undecyl-1,4,7,10-tetrazacyclotridec-5-yl]butylazanium chloride?
The InChIKey is NXDBMLLUUDEYTD-ZNBHNGSHSA-N. The full InChI is InChI=1S/C29H55N5O4.ClH/c1-5-6-7-8-9-10-11-12-13-16-22-19-25(35)31-21-26(36)33-23(17-14-15-18-30)27(37)34-24(28(38)32-22)20-29(2,3)4;/h22-24H,5-21,30H2,1-4H3,(H,31,35)(H,32,38)(H,33,36)(H,34,37);1H/t22-,23+,24+;/m1./s1.
What are the key properties of 4-[(5S,8S,11R)-8-(2,2-dimethylpropyl)-3,6,9,13-tetraoxo-11-undecyl-1,4,7,10-tetrazacyclotridec-5-yl]butylazanium chloride?
4-[(5S,8S,11R)-8-(2,2-dimethylpropyl)-3,6,9,13-tetraoxo-11-undecyl-1,4,7,10-tetrazacyclotridec-5-yl]butylazanium chloride has a molecular weight of 574.25 g/mol, XLogP of -0.27, 15 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S,8S,11R)-8-(2,2-dimethylpropyl)-3,6,9,13-tetraoxo-11-undecyl-1,4,7,10-tetrazacyclotridec-5-yl]butylazanium chloride is sourced from PubChem (CID 10555142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).