(Z)-docos-13-enamide;prop-2-en-1-amine;hydrobromide

C25H51BrN2O — CID 175531495

IUPAC(Z)-docos-13-enamide;prop-2-en-1-amine;hydrobromide
SMILESBr.C=CCN.CCCCCCCC/C=C\CCCCCCCCCCCC(N)=O
InChIInChI=1S/C22H43NO.C3H7N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4;/h9-10H,2-8,11-21H2,1H3,(H2,23,24);2H,1,3-4H2;1H/b10-9-;;
InChIKeyZOSIPKDPDAKRTG-XXAVUKJNSA-N
MW475.60 g/mol
LogP7.78
Rot. Bonds20

About (Z)-docos-13-enamide;prop-2-en-1-amine;hydrobromide

(Z)-docos-13-enamide;prop-2-en-1-amine;hydrobromide (PubChem CID 175531495) has the molecular formula C25H51BrN2O and a molecular weight of 475.60 g/mol. Its IUPAC name is (Z)-docos-13-enamide;prop-2-en-1-amine;hydrobromide.

Molecular Properties

Compound Name(Z)-docos-13-enamide;prop-2-en-1-amine;hydrobromide
PubChem CID175531495
Molecular FormulaC25H51BrN2O
Molecular Weight475.60 g/mol
Exact Mass474.32
IUPAC Name(Z)-docos-13-enamide;prop-2-en-1-amine;hydrobromide
SMILESBr.C=CCN.CCCCCCCC/C=C\CCCCCCCCCCCC(N)=O
InChIInChI=1S/C22H43NO.C3H7N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4;/h9-10H,2-8,11-21H2,1H3,(H2,23,24);2H,1,3-4H2;1H/b10-9-;;
InChIKeyZOSIPKDPDAKRTG-XXAVUKJNSA-N
XLogP7.78
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(Z)-octadec-9-enamide;hydrobromide
CID 146504042
bis((Z)-hexadec-9-enamide);prop-1-ene
CID 158850340
ethanamine;(Z)-octadec-9-enamide
CID 174881781
octadec-9-enamide
CID 75990485
(E)-icos-11-enamide
CID 5365373
(Z)-tetratriacont-9-enamide
CID 86624387
octadec-8-enamide
CID 57212690
(Z)-tricos-15-enamide
CID 155109212
(Z)-(113C)octadec-9-enamide
CID 175811454
indigane;(Z)-octadec-9-enamide
CID 174921402
(Z)-octadec-9-enamide;platinum
CID 174872668
mercury;(Z)-octadec-9-enamide;hydrochloride
CID 175499195

Frequently Asked Questions

What is the IUPAC name of (Z)-docos-13-enamide;prop-2-en-1-amine;hydrobromide?
The IUPAC name of (Z)-docos-13-enamide;prop-2-en-1-amine;hydrobromide (CID 175531495) is (Z)-docos-13-enamide;prop-2-en-1-amine;hydrobromide.
What is the SMILES notation for (Z)-docos-13-enamide;prop-2-en-1-amine;hydrobromide?
The canonical SMILES for (Z)-docos-13-enamide;prop-2-en-1-amine;hydrobromide is Br.C=CCN.CCCCCCCC/C=C\CCCCCCCCCCCC(N)=O.
What is the InChIKey of (Z)-docos-13-enamide;prop-2-en-1-amine;hydrobromide?
The InChIKey is ZOSIPKDPDAKRTG-XXAVUKJNSA-N. The full InChI is InChI=1S/C22H43NO.C3H7N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4;/h9-10H,2-8,11-21H2,1H3,(H2,23,24);2H,1,3-4H2;1H/b10-9-;;.
What are the key properties of (Z)-docos-13-enamide;prop-2-en-1-amine;hydrobromide?
(Z)-docos-13-enamide;prop-2-en-1-amine;hydrobromide has a molecular weight of 475.60 g/mol, XLogP of 7.78, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-docos-13-enamide;prop-2-en-1-amine;hydrobromide is sourced from PubChem (CID 175531495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).