diazanium;(2S)-2-[[(Z)-octadec-9-enoyl]amino]butanedioate

C22H45N3O5 — CID 139658985

IUPACdiazanium;(2S)-2-[[(Z)-octadec-9-enoyl]amino]butanedioate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].[NH4+].[NH4+]
InChIInChI=1S/C22H39NO5.2H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23-19(22(27)28)18-21(25)26;;/h9-10,19H,2-8,11-18H2,1H3,(H,23,24)(H,25,26)(H,27,28);2*1H3/b10-9-;;/t19-;;/m0../s1
InChIKeyOZKPTPYWSHPAJZ-LXBBHARASA-N
MW431.62 g/mol
LogP3.15
Rot. Bonds19

About diazanium;(2S)-2-[[(Z)-octadec-9-enoyl]amino]butanedioate

diazanium;(2S)-2-[[(Z)-octadec-9-enoyl]amino]butanedioate (PubChem CID 139658985) has the molecular formula C22H45N3O5 and a molecular weight of 431.62 g/mol. Its IUPAC name is diazanium;(2S)-2-[[(Z)-octadec-9-enoyl]amino]butanedioate.

Molecular Properties

Compound Namediazanium;(2S)-2-[[(Z)-octadec-9-enoyl]amino]butanedioate
PubChem CID139658985
Molecular FormulaC22H45N3O5
Molecular Weight431.62 g/mol
Exact Mass431.34
IUPAC Namediazanium;(2S)-2-[[(Z)-octadec-9-enoyl]amino]butanedioate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].[NH4+].[NH4+]
InChIInChI=1S/C22H39NO5.2H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23-19(22(27)28)18-21(25)26;;/h9-10,19H,2-8,11-18H2,1H3,(H,23,24)(H,25,26)(H,27,28);2*1H3/b10-9-;;/t19-;;/m0../s1
InChIKeyOZKPTPYWSHPAJZ-LXBBHARASA-N
XLogP3.15
TPSA182.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.62
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dipotassium;(2S)-2-(dodecanoylamino)butanedioate
CID 87121612
azanium (2S)-5-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate
CID 139968321
potassium;hydron;(2S)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanedioate
CID 76960316
sodium (2S)-4-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoate
CID 141395203
2-(octadec-9-enoylamino)butanoic acid
CID 85040613
disodium;(2S)-2-(icosa-2,4,6,8,10-pentaenoylamino)butanedioate
CID 139685385
(2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid
CID 171117019
calcium;hydride;(2S)-2-(octadecanoylamino)pentanedioate
CID 139597136
potassium;(2S)-2-(dodecanoylamino)pentanedioate;hydron
CID 71587285
disodium;(Z)-N-propan-2-yloctadec-9-enamide;2-sulfobutanedioate
CID 173446895
(2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid
CID 171116631
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985

Frequently Asked Questions

What is the IUPAC name of diazanium;(2S)-2-[[(Z)-octadec-9-enoyl]amino]butanedioate?
The IUPAC name of diazanium;(2S)-2-[[(Z)-octadec-9-enoyl]amino]butanedioate (CID 139658985) is diazanium;(2S)-2-[[(Z)-octadec-9-enoyl]amino]butanedioate.
What is the SMILES notation for diazanium;(2S)-2-[[(Z)-octadec-9-enoyl]amino]butanedioate?
The canonical SMILES for diazanium;(2S)-2-[[(Z)-octadec-9-enoyl]amino]butanedioate is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].[NH4+].[NH4+].
What is the InChIKey of diazanium;(2S)-2-[[(Z)-octadec-9-enoyl]amino]butanedioate?
The InChIKey is OZKPTPYWSHPAJZ-LXBBHARASA-N. The full InChI is InChI=1S/C22H39NO5.2H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23-19(22(27)28)18-21(25)26;;/h9-10,19H,2-8,11-18H2,1H3,(H,23,24)(H,25,26)(H,27,28);2*1H3/b10-9-;;/t19-;;/m0../s1.
What are the key properties of diazanium;(2S)-2-[[(Z)-octadec-9-enoyl]amino]butanedioate?
diazanium;(2S)-2-[[(Z)-octadec-9-enoyl]amino]butanedioate has a molecular weight of 431.62 g/mol, XLogP of 3.15, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;(2S)-2-[[(Z)-octadec-9-enoyl]amino]butanedioate is sourced from PubChem (CID 139658985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).