[6-[1-[(6-amino-6-oxohexyl)amino]ethyl]-2,4-dimethylnonan-3-ylidene]-butyl-ethylazanium

C25H51N3O+2 — CID 91474610

IUPAC[6-[1-[(6-amino-6-oxohexyl)amino]ethyl]-2,4-dimethylnonan-3-ylidene]-butyl-ethylazanium
SMILESCCCC/[N+](CC)=C(/[C+](C)CC(CCC)C(C)NCCCCCC(N)=O)C(C)C
InChIInChI=1S/C25H50N3O/c1-8-11-18-28(10-3)25(20(4)5)21(6)19-23(15-9-2)22(7)27-17-14-12-13-16-24(26)29/h20,22-23,27H,8-19H2,1-7H3,(H-,26,29)/q+1/p+1/b28-25+
InChIKeyMSJHDQNAVZXADR-AZPGRJICSA-O
MW409.70 g/mol
LogP5.34
Rot. Bonds18

About [6-[1-[(6-amino-6-oxohexyl)amino]ethyl]-2,4-dimethylnonan-3-ylidene]-butyl-ethylazanium

[6-[1-[(6-amino-6-oxohexyl)amino]ethyl]-2,4-dimethylnonan-3-ylidene]-butyl-ethylazanium (PubChem CID 91474610) has the molecular formula C25H51N3O+2 and a molecular weight of 409.70 g/mol. Its IUPAC name is [6-[1-[(6-amino-6-oxohexyl)amino]ethyl]-2,4-dimethylnonan-3-ylidene]-butyl-ethylazanium.

Molecular Properties

Compound Name[6-[1-[(6-amino-6-oxohexyl)amino]ethyl]-2,4-dimethylnonan-3-ylidene]-butyl-ethylazanium
PubChem CID91474610
Molecular FormulaC25H51N3O+2
Molecular Weight409.70 g/mol
Exact Mass409.40
IUPAC Name[6-[1-[(6-amino-6-oxohexyl)amino]ethyl]-2,4-dimethylnonan-3-ylidene]-butyl-ethylazanium
SMILESCCCC/[N+](CC)=C(/[C+](C)CC(CCC)C(C)NCCCCCC(N)=O)C(C)C
InChIInChI=1S/C25H50N3O/c1-8-11-18-28(10-3)25(20(4)5)21(6)19-23(15-9-2)22(7)27-17-14-12-13-16-24(26)29/h20,22-23,27H,8-19H2,1-7H3,(H-,26,29)/q+1/p+1/b28-25+
InChIKeyMSJHDQNAVZXADR-AZPGRJICSA-O
XLogP5.34
TPSA58.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.70
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[1-[(6-amino-6-oxohexyl)amino]ethyl]-2,4-dimethylnonan-3-ylidene]-butyl-ethylazanium?
The IUPAC name of [6-[1-[(6-amino-6-oxohexyl)amino]ethyl]-2,4-dimethylnonan-3-ylidene]-butyl-ethylazanium (CID 91474610) is [6-[1-[(6-amino-6-oxohexyl)amino]ethyl]-2,4-dimethylnonan-3-ylidene]-butyl-ethylazanium.
What is the SMILES notation for [6-[1-[(6-amino-6-oxohexyl)amino]ethyl]-2,4-dimethylnonan-3-ylidene]-butyl-ethylazanium?
The canonical SMILES for [6-[1-[(6-amino-6-oxohexyl)amino]ethyl]-2,4-dimethylnonan-3-ylidene]-butyl-ethylazanium is CCCC/[N+](CC)=C(/[C+](C)CC(CCC)C(C)NCCCCCC(N)=O)C(C)C.
What is the InChIKey of [6-[1-[(6-amino-6-oxohexyl)amino]ethyl]-2,4-dimethylnonan-3-ylidene]-butyl-ethylazanium?
The InChIKey is MSJHDQNAVZXADR-AZPGRJICSA-O. The full InChI is InChI=1S/C25H50N3O/c1-8-11-18-28(10-3)25(20(4)5)21(6)19-23(15-9-2)22(7)27-17-14-12-13-16-24(26)29/h20,22-23,27H,8-19H2,1-7H3,(H-,26,29)/q+1/p+1/b28-25+.
What are the key properties of [6-[1-[(6-amino-6-oxohexyl)amino]ethyl]-2,4-dimethylnonan-3-ylidene]-butyl-ethylazanium?
[6-[1-[(6-amino-6-oxohexyl)amino]ethyl]-2,4-dimethylnonan-3-ylidene]-butyl-ethylazanium has a molecular weight of 409.70 g/mol, XLogP of 5.34, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-[(6-amino-6-oxohexyl)amino]ethyl]-2,4-dimethylnonan-3-ylidene]-butyl-ethylazanium is sourced from PubChem (CID 91474610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).