(Z)-docos-13-enamide;2-methyl-N-propylbut-3-en-2-amine;hydrobromide

C30H61BrN2O — CID 175412159

IUPAC(Z)-docos-13-enamide;2-methyl-N-propylbut-3-en-2-amine;hydrobromide
SMILESBr.C=CC(C)(C)NCCC.CCCCCCCC/C=C\CCCCCCCCCCCC(N)=O
InChIInChI=1S/C22H43NO.C8H17N.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;1-5-7-9-8(3,4)6-2;/h9-10H,2-8,11-21H2,1H3,(H2,23,24);6,9H,2,5,7H2,1,3-4H3;1H/b10-9-;;
InChIKeyGXXIVUYIHZMLDP-XXAVUKJNSA-N
MW545.74 g/mol
LogP9.60
Rot. Bonds23

About (Z)-docos-13-enamide;2-methyl-N-propylbut-3-en-2-amine;hydrobromide

(Z)-docos-13-enamide;2-methyl-N-propylbut-3-en-2-amine;hydrobromide (PubChem CID 175412159) has the molecular formula C30H61BrN2O and a molecular weight of 545.74 g/mol. Its IUPAC name is (Z)-docos-13-enamide;2-methyl-N-propylbut-3-en-2-amine;hydrobromide.

Molecular Properties

Compound Name(Z)-docos-13-enamide;2-methyl-N-propylbut-3-en-2-amine;hydrobromide
PubChem CID175412159
Molecular FormulaC30H61BrN2O
Molecular Weight545.74 g/mol
Exact Mass544.40
IUPAC Name(Z)-docos-13-enamide;2-methyl-N-propylbut-3-en-2-amine;hydrobromide
SMILESBr.C=CC(C)(C)NCCC.CCCCCCCC/C=C\CCCCCCCCCCCC(N)=O
InChIInChI=1S/C22H43NO.C8H17N.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;1-5-7-9-8(3,4)6-2;/h9-10H,2-8,11-21H2,1H3,(H2,23,24);6,9H,2,5,7H2,1,3-4H3;1H/b10-9-;;
InChIKeyGXXIVUYIHZMLDP-XXAVUKJNSA-N
XLogP9.60
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.74
LogP ≤ 59.60
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
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
(Z)-docos-13-enamide;prop-2-en-1-amine;hydrobromide
CID 175531495
indigane;(Z)-octadec-9-enamide
CID 174921402
(Z)-octadec-9-enamide;platinum
CID 174872668
ethene;octadecanoic acid;(Z)-octadec-9-enamide
CID 174797069

Frequently Asked Questions

What is the IUPAC name of (Z)-docos-13-enamide;2-methyl-N-propylbut-3-en-2-amine;hydrobromide?
The IUPAC name of (Z)-docos-13-enamide;2-methyl-N-propylbut-3-en-2-amine;hydrobromide (CID 175412159) is (Z)-docos-13-enamide;2-methyl-N-propylbut-3-en-2-amine;hydrobromide.
What is the SMILES notation for (Z)-docos-13-enamide;2-methyl-N-propylbut-3-en-2-amine;hydrobromide?
The canonical SMILES for (Z)-docos-13-enamide;2-methyl-N-propylbut-3-en-2-amine;hydrobromide is Br.C=CC(C)(C)NCCC.CCCCCCCC/C=C\CCCCCCCCCCCC(N)=O.
What is the InChIKey of (Z)-docos-13-enamide;2-methyl-N-propylbut-3-en-2-amine;hydrobromide?
The InChIKey is GXXIVUYIHZMLDP-XXAVUKJNSA-N. The full InChI is InChI=1S/C22H43NO.C8H17N.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;1-5-7-9-8(3,4)6-2;/h9-10H,2-8,11-21H2,1H3,(H2,23,24);6,9H,2,5,7H2,1,3-4H3;1H/b10-9-;;.
What are the key properties of (Z)-docos-13-enamide;2-methyl-N-propylbut-3-en-2-amine;hydrobromide?
(Z)-docos-13-enamide;2-methyl-N-propylbut-3-en-2-amine;hydrobromide has a molecular weight of 545.74 g/mol, XLogP of 9.60, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-docos-13-enamide;2-methyl-N-propylbut-3-en-2-amine;hydrobromide is sourced from PubChem (CID 175412159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).