bis[(Z,2S)-1-carboxyicos-11-en-2-yl]-(2-hydroxyethyl)-methylazanium

C45H86NO5+ — CID 129393884

IUPACbis[(Z,2S)-1-carboxyicos-11-en-2-yl]-(2-hydroxyethyl)-methylazanium
SMILESCCCCCCCC/C=C\CCCCCCCC[C@@H](CC(=O)O)[N+](C)(CCO)[C@@H](CCCCCCCC/C=C\CCCCCCCC)CC(=O)O
InChIInChI=1S/C45H85NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(40-44(48)49)46(3,38-39-47)43(41-45(50)51)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,42-43,47H,4-17,22-41H2,1-3H3,(H-,48,49,50,51)/p+1/b20-18-,21-19-/t42-,43-/m0/s1
InChIKeySTGSHPRXGNWRFM-FLJPJEBUSA-O
MW721.18 g/mol
LogP12.97
Rot. Bonds40

About bis[(Z,2S)-1-carboxyicos-11-en-2-yl]-(2-hydroxyethyl)-methylazanium

bis[(Z,2S)-1-carboxyicos-11-en-2-yl]-(2-hydroxyethyl)-methylazanium (PubChem CID 129393884) has the molecular formula C45H86NO5+ and a molecular weight of 721.18 g/mol. Its IUPAC name is bis[(Z,2S)-1-carboxyicos-11-en-2-yl]-(2-hydroxyethyl)-methylazanium.

Molecular Properties

Compound Namebis[(Z,2S)-1-carboxyicos-11-en-2-yl]-(2-hydroxyethyl)-methylazanium
PubChem CID129393884
Molecular FormulaC45H86NO5+
Molecular Weight721.18 g/mol
Exact Mass720.65
IUPAC Namebis[(Z,2S)-1-carboxyicos-11-en-2-yl]-(2-hydroxyethyl)-methylazanium
SMILESCCCCCCCC/C=C\CCCCCCCC[C@@H](CC(=O)O)[N+](C)(CCO)[C@@H](CCCCCCCC/C=C\CCCCCCCC)CC(=O)O
InChIInChI=1S/C45H85NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(40-44(48)49)46(3,38-39-47)43(41-45(50)51)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,42-43,47H,4-17,22-41H2,1-3H3,(H-,48,49,50,51)/p+1/b20-18-,21-19-/t42-,43-/m0/s1
InChIKeySTGSHPRXGNWRFM-FLJPJEBUSA-O
XLogP12.97
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.18
LogP ≤ 512.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-hydroxyhexadec-10-enoic acid
CID 164665006
(Z,3R)-3-hydroxytetradec-7-enoic acid
CID 24881363
3-methyloctadec-9-enoic acid
CID 57233638
(Z)-3-methyloctadec-9-enoic acid
CID 158151977
2-[(E)-dodec-5-enyl]butanedioic acid
CID 101277904
2-dodec-6-enylbutanedioic acid
CID 174779156
3-propan-2-ylhenicos-12-enoic acid
CID 54379692
3-hydroxytetradec-5-enoic acid
CID 73443469
2-[(Z)-hexadec-7-enyl]propanedioic acid
CID 87263289
propanoic acid;(Z)-tetradec-9-en-1-ol
CID 175420248
2-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234
2-hexadec-7-enylpropanedioic acid
CID 173063889

Frequently Asked Questions

What is the IUPAC name of bis[(Z,2S)-1-carboxyicos-11-en-2-yl]-(2-hydroxyethyl)-methylazanium?
The IUPAC name of bis[(Z,2S)-1-carboxyicos-11-en-2-yl]-(2-hydroxyethyl)-methylazanium (CID 129393884) is bis[(Z,2S)-1-carboxyicos-11-en-2-yl]-(2-hydroxyethyl)-methylazanium.
What is the SMILES notation for bis[(Z,2S)-1-carboxyicos-11-en-2-yl]-(2-hydroxyethyl)-methylazanium?
The canonical SMILES for bis[(Z,2S)-1-carboxyicos-11-en-2-yl]-(2-hydroxyethyl)-methylazanium is CCCCCCCC/C=C\CCCCCCCC[C@@H](CC(=O)O)[N+](C)(CCO)[C@@H](CCCCCCCC/C=C\CCCCCCCC)CC(=O)O.
What is the InChIKey of bis[(Z,2S)-1-carboxyicos-11-en-2-yl]-(2-hydroxyethyl)-methylazanium?
The InChIKey is STGSHPRXGNWRFM-FLJPJEBUSA-O. The full InChI is InChI=1S/C45H85NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(40-44(48)49)46(3,38-39-47)43(41-45(50)51)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,42-43,47H,4-17,22-41H2,1-3H3,(H-,48,49,50,51)/p+1/b20-18-,21-19-/t42-,43-/m0/s1.
What are the key properties of bis[(Z,2S)-1-carboxyicos-11-en-2-yl]-(2-hydroxyethyl)-methylazanium?
bis[(Z,2S)-1-carboxyicos-11-en-2-yl]-(2-hydroxyethyl)-methylazanium has a molecular weight of 721.18 g/mol, XLogP of 12.97, 40 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(Z,2S)-1-carboxyicos-11-en-2-yl]-(2-hydroxyethyl)-methylazanium is sourced from PubChem (CID 129393884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).