(3S)-6,9-bis(carboxymethyl)-3-[2-(dodecyldiazenyl)ethyl]-11-[(4-isothiocyanatophenyl)methyl]tetradecanedioic acid;tris(didodecyldiazene)

C112H213N9O8S — CID 172998799

IUPAC(3S)-6,9-bis(carboxymethyl)-3-[2-(dodecyldiazenyl)ethyl]-11-[(4-isothiocyanatophenyl)methyl]tetradecanedioic acid;tris(didodecyldiazene)
SMILESCCCCCCCCCCCC/N=N/CCCCCCCCCCCC.CCCCCCCCCCCC/N=N/CCCCCCCCCCCC.CCCCCCCCCCCC/N=N/CCCCCCCCCCCC.CCCCCCCCCCCC/N=N/CC[C@H](CCC(CCC(CC(=O)O)CC(CCC(=O)O)Cc1ccc(N=C=S)cc1)CC(=O)O)CC(=O)O
InChIInChI=1S/C40H63N3O8S.3C24H50N2/c1-2-3-4-5-6-7-8-9-10-11-23-42-43-24-22-33(28-39(48)49)13-12-32(27-38(46)47)14-15-35(29-40(50)51)26-34(18-21-37(44)45)25-31-16-19-36(20-17-31)41-30-52;3*1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h16-17,19-20,32-35H,2-15,18,21-29H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51);3*3-24H2,1-2H3/b43-42+;3*26-25+/t32?,33-,34?,35?;;;/m0.../s1
InChIKeySCTAWWAEQGRUMF-ICUFZVKISA-N
MW1846.06 g/mol
LogP38.27
Rot. Bonds100

About (3S)-6,9-bis(carboxymethyl)-3-[2-(dodecyldiazenyl)ethyl]-11-[(4-isothiocyanatophenyl)methyl]tetradecanedioic acid;tris(didodecyldiazene)

(3S)-6,9-bis(carboxymethyl)-3-[2-(dodecyldiazenyl)ethyl]-11-[(4-isothiocyanatophenyl)methyl]tetradecanedioic acid;tris(didodecyldiazene) (PubChem CID 172998799) has the molecular formula C112H213N9O8S and a molecular weight of 1846.06 g/mol. Its IUPAC name is (3S)-6,9-bis(carboxymethyl)-3-[2-(dodecyldiazenyl)ethyl]-11-[(4-isothiocyanatophenyl)methyl]tetradecanedioic acid;tris(didodecyldiazene).

Molecular Properties

Compound Name(3S)-6,9-bis(carboxymethyl)-3-[2-(dodecyldiazenyl)ethyl]-11-[(4-isothiocyanatophenyl)methyl]tetradecanedioic acid;tris(didodecyldiazene)
PubChem CID172998799
Molecular FormulaC112H213N9O8S
Molecular Weight1846.06 g/mol
Exact Mass1844.63
IUPAC Name(3S)-6,9-bis(carboxymethyl)-3-[2-(dodecyldiazenyl)ethyl]-11-[(4-isothiocyanatophenyl)methyl]tetradecanedioic acid;tris(didodecyldiazene)
SMILESCCCCCCCCCCCC/N=N/CCCCCCCCCCCC.CCCCCCCCCCCC/N=N/CCCCCCCCCCCC.CCCCCCCCCCCC/N=N/CCCCCCCCCCCC.CCCCCCCCCCCC/N=N/CC[C@H](CCC(CCC(CC(=O)O)CC(CCC(=O)O)Cc1ccc(N=C=S)cc1)CC(=O)O)CC(=O)O
InChIInChI=1S/C40H63N3O8S.3C24H50N2/c1-2-3-4-5-6-7-8-9-10-11-23-42-43-24-22-33(28-39(48)49)13-12-32(27-38(46)47)14-15-35(29-40(50)51)26-34(18-21-37(44)45)25-31-16-19-36(20-17-31)41-30-52;3*1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h16-17,19-20,32-35H,2-15,18,21-29H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51);3*3-24H2,1-2H3/b43-42+;3*26-25+/t32?,33-,34?,35?;;;/m0.../s1
InChIKeySCTAWWAEQGRUMF-ICUFZVKISA-N
XLogP38.27
TPSA260.44 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds100
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001846.06
LogP ≤ 538.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (3S)-6,9-bis(carboxymethyl)-3-[2-(dodecyldiazenyl)ethyl]-11-[(4-isothiocyanatophenyl)methyl]tetradecanedioic acid;tris(didodecyldiazene) with MolForge

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Related Compounds

4-benzyldodecanoic acid;N-methylmethanamine
CID 138628491
(4-isothiocyanatophenyl) nonanoate
CID 175120906
3-tetradecyloctadecanoic acid
CID 18954670
2-[[2-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]-(carboxymethyl)amino]acetic acid
CID 88854245
3-(3-phenylpropyl)octadecanoic acid
CID 146469520
4-decyl-11-pentylnonadecanoic acid
CID 57279723
3-(2-hydroxyethyl)nonanoic acid
CID 87790478
5-(2-methyl-3-phenylpropyl)octadecanoic acid
CID 70489744
3-heptylpentanedioic acid
CID 14574131
8-bromooctanoic acid;3-butylheptanoic acid
CID 175510905
1-(4-isothiocyanatophenyl)-4-methylpentan-2-amine
CID 137390617
(4R)-4-butyl-6-oxo-12-phenyldodecanoic acid
CID 58252968

Frequently Asked Questions

What is the IUPAC name of (3S)-6,9-bis(carboxymethyl)-3-[2-(dodecyldiazenyl)ethyl]-11-[(4-isothiocyanatophenyl)methyl]tetradecanedioic acid;tris(didodecyldiazene)?
The IUPAC name of (3S)-6,9-bis(carboxymethyl)-3-[2-(dodecyldiazenyl)ethyl]-11-[(4-isothiocyanatophenyl)methyl]tetradecanedioic acid;tris(didodecyldiazene) (CID 172998799) is (3S)-6,9-bis(carboxymethyl)-3-[2-(dodecyldiazenyl)ethyl]-11-[(4-isothiocyanatophenyl)methyl]tetradecanedioic acid;tris(didodecyldiazene).
What is the SMILES notation for (3S)-6,9-bis(carboxymethyl)-3-[2-(dodecyldiazenyl)ethyl]-11-[(4-isothiocyanatophenyl)methyl]tetradecanedioic acid;tris(didodecyldiazene)?
The canonical SMILES for (3S)-6,9-bis(carboxymethyl)-3-[2-(dodecyldiazenyl)ethyl]-11-[(4-isothiocyanatophenyl)methyl]tetradecanedioic acid;tris(didodecyldiazene) is CCCCCCCCCCCC/N=N/CCCCCCCCCCCC.CCCCCCCCCCCC/N=N/CCCCCCCCCCCC.CCCCCCCCCCCC/N=N/CCCCCCCCCCCC.CCCCCCCCCCCC/N=N/CC[C@H](CCC(CCC(CC(=O)O)CC(CCC(=O)O)Cc1ccc(N=C=S)cc1)CC(=O)O)CC(=O)O.
What is the InChIKey of (3S)-6,9-bis(carboxymethyl)-3-[2-(dodecyldiazenyl)ethyl]-11-[(4-isothiocyanatophenyl)methyl]tetradecanedioic acid;tris(didodecyldiazene)?
The InChIKey is SCTAWWAEQGRUMF-ICUFZVKISA-N. The full InChI is InChI=1S/C40H63N3O8S.3C24H50N2/c1-2-3-4-5-6-7-8-9-10-11-23-42-43-24-22-33(28-39(48)49)13-12-32(27-38(46)47)14-15-35(29-40(50)51)26-34(18-21-37(44)45)25-31-16-19-36(20-17-31)41-30-52;3*1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h16-17,19-20,32-35H,2-15,18,21-29H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51);3*3-24H2,1-2H3/b43-42+;3*26-25+/t32?,33-,34?,35?;;;/m0.../s1.
What are the key properties of (3S)-6,9-bis(carboxymethyl)-3-[2-(dodecyldiazenyl)ethyl]-11-[(4-isothiocyanatophenyl)methyl]tetradecanedioic acid;tris(didodecyldiazene)?
(3S)-6,9-bis(carboxymethyl)-3-[2-(dodecyldiazenyl)ethyl]-11-[(4-isothiocyanatophenyl)methyl]tetradecanedioic acid;tris(didodecyldiazene) has a molecular weight of 1846.06 g/mol, XLogP of 38.27, 100 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6,9-bis(carboxymethyl)-3-[2-(dodecyldiazenyl)ethyl]-11-[(4-isothiocyanatophenyl)methyl]tetradecanedioic acid;tris(didodecyldiazene) is sourced from PubChem (CID 172998799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).