[(Z)-docos-13-enyl]-dimethyl-[1-(prop-2-enylamino)propyl]azanium chloride

C30H61ClN2 — CID 87930977

IUPAC[(Z)-docos-13-enyl]-dimethyl-[1-(prop-2-enylamino)propyl]azanium chloride
SMILESC=CCNC(CC)[N+](C)(C)CCCCCCCCCCCC/C=C\CCCCCCCC.[Cl-]
InChIInChI=1S/C30H61N2.ClH/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-32(4,5)30(8-3)31-28-7-2;/h7,15-16,30-31H,2,6,8-14,17-29H2,1,3-5H3;1H/q+1;/p-1/b16-15-;
InChIKeyDUXIBFCNLRCFLP-YFKNTREVSA-M
MW485.29 g/mol
LogP6.18
Rot. Bonds25

About [(Z)-docos-13-enyl]-dimethyl-[1-(prop-2-enylamino)propyl]azanium chloride

[(Z)-docos-13-enyl]-dimethyl-[1-(prop-2-enylamino)propyl]azanium chloride (PubChem CID 87930977) has the molecular formula C30H61ClN2 and a molecular weight of 485.29 g/mol. Its IUPAC name is [(Z)-docos-13-enyl]-dimethyl-[1-(prop-2-enylamino)propyl]azanium chloride.

Molecular Properties

Compound Name[(Z)-docos-13-enyl]-dimethyl-[1-(prop-2-enylamino)propyl]azanium chloride
PubChem CID87930977
Molecular FormulaC30H61ClN2
Molecular Weight485.29 g/mol
Exact Mass484.45
IUPAC Name[(Z)-docos-13-enyl]-dimethyl-[1-(prop-2-enylamino)propyl]azanium chloride
SMILESC=CCNC(CC)[N+](C)(C)CCCCCCCCCCCC/C=C\CCCCCCCC.[Cl-]
InChIInChI=1S/C30H61N2.ClH/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-32(4,5)30(8-3)31-28-7-2;/h7,15-16,30-31H,2,6,8-14,17-29H2,1,3-5H3;1H/q+1;/p-1/b16-15-;
InChIKeyDUXIBFCNLRCFLP-YFKNTREVSA-M
XLogP6.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.29
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-docos-13-enyl]-dimethyl-[1-(prop-2-enylamino)propyl]azanium chloride?
The IUPAC name of [(Z)-docos-13-enyl]-dimethyl-[1-(prop-2-enylamino)propyl]azanium chloride (CID 87930977) is [(Z)-docos-13-enyl]-dimethyl-[1-(prop-2-enylamino)propyl]azanium chloride.
What is the SMILES notation for [(Z)-docos-13-enyl]-dimethyl-[1-(prop-2-enylamino)propyl]azanium chloride?
The canonical SMILES for [(Z)-docos-13-enyl]-dimethyl-[1-(prop-2-enylamino)propyl]azanium chloride is C=CCNC(CC)[N+](C)(C)CCCCCCCCCCCC/C=C\CCCCCCCC.[Cl-].
What is the InChIKey of [(Z)-docos-13-enyl]-dimethyl-[1-(prop-2-enylamino)propyl]azanium chloride?
The InChIKey is DUXIBFCNLRCFLP-YFKNTREVSA-M. The full InChI is InChI=1S/C30H61N2.ClH/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-32(4,5)30(8-3)31-28-7-2;/h7,15-16,30-31H,2,6,8-14,17-29H2,1,3-5H3;1H/q+1;/p-1/b16-15-;.
What are the key properties of [(Z)-docos-13-enyl]-dimethyl-[1-(prop-2-enylamino)propyl]azanium chloride?
[(Z)-docos-13-enyl]-dimethyl-[1-(prop-2-enylamino)propyl]azanium chloride has a molecular weight of 485.29 g/mol, XLogP of 6.18, 25 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-docos-13-enyl]-dimethyl-[1-(prop-2-enylamino)propyl]azanium chloride is sourced from PubChem (CID 87930977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).