N-[2-[[[(4Z,6E)-6-(dipropylamino)nona-4,6,8-trien-2-yl]amino]methyl]butyl]pentanamide

C25H47N3O — CID 130372899

IUPACN-[2-[[[(4Z,6E)-6-(dipropylamino)nona-4,6,8-trien-2-yl]amino]methyl]butyl]pentanamide
SMILESC=C/C=C(\C=C/CC(C)NCC(CC)CNC(=O)CCCC)N(CCC)CCC
InChIInChI=1S/C25H47N3O/c1-7-12-17-25(29)27-21-23(11-5)20-26-22(6)15-13-16-24(14-8-2)28(18-9-3)19-10-4/h8,13-14,16,22-23,26H,2,7,9-12,15,17-21H2,1,3-6H3,(H,27,29)/b16-13-,24-14+
InChIKeyWJLQZASCUXYYLO-DNSIDTQISA-N
MW405.67 g/mol
LogP5.44
Rot. Bonds18

About N-[2-[[[(4Z,6E)-6-(dipropylamino)nona-4,6,8-trien-2-yl]amino]methyl]butyl]pentanamide

N-[2-[[[(4Z,6E)-6-(dipropylamino)nona-4,6,8-trien-2-yl]amino]methyl]butyl]pentanamide (PubChem CID 130372899) has the molecular formula C25H47N3O and a molecular weight of 405.67 g/mol. Its IUPAC name is N-[2-[[[(4Z,6E)-6-(dipropylamino)nona-4,6,8-trien-2-yl]amino]methyl]butyl]pentanamide.

Molecular Properties

Compound NameN-[2-[[[(4Z,6E)-6-(dipropylamino)nona-4,6,8-trien-2-yl]amino]methyl]butyl]pentanamide
PubChem CID130372899
Molecular FormulaC25H47N3O
Molecular Weight405.67 g/mol
Exact Mass405.37
IUPAC NameN-[2-[[[(4Z,6E)-6-(dipropylamino)nona-4,6,8-trien-2-yl]amino]methyl]butyl]pentanamide
SMILESC=C/C=C(\C=C/CC(C)NCC(CC)CNC(=O)CCCC)N(CCC)CCC
InChIInChI=1S/C25H47N3O/c1-7-12-17-25(29)27-21-23(11-5)20-26-22(6)15-13-16-24(14-8-2)28(18-9-3)19-10-4/h8,13-14,16,22-23,26H,2,7,9-12,15,17-21H2,1,3-6H3,(H,27,29)/b16-13-,24-14+
InChIKeyWJLQZASCUXYYLO-DNSIDTQISA-N
XLogP5.44
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.67
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[[(4Z,6E)-6-(dipropylamino)nona-4,6,8-trien-2-yl]amino]methyl]butyl]pentanamide?
The IUPAC name of N-[2-[[[(4Z,6E)-6-(dipropylamino)nona-4,6,8-trien-2-yl]amino]methyl]butyl]pentanamide (CID 130372899) is N-[2-[[[(4Z,6E)-6-(dipropylamino)nona-4,6,8-trien-2-yl]amino]methyl]butyl]pentanamide.
What is the SMILES notation for N-[2-[[[(4Z,6E)-6-(dipropylamino)nona-4,6,8-trien-2-yl]amino]methyl]butyl]pentanamide?
The canonical SMILES for N-[2-[[[(4Z,6E)-6-(dipropylamino)nona-4,6,8-trien-2-yl]amino]methyl]butyl]pentanamide is C=C/C=C(\C=C/CC(C)NCC(CC)CNC(=O)CCCC)N(CCC)CCC.
What is the InChIKey of N-[2-[[[(4Z,6E)-6-(dipropylamino)nona-4,6,8-trien-2-yl]amino]methyl]butyl]pentanamide?
The InChIKey is WJLQZASCUXYYLO-DNSIDTQISA-N. The full InChI is InChI=1S/C25H47N3O/c1-7-12-17-25(29)27-21-23(11-5)20-26-22(6)15-13-16-24(14-8-2)28(18-9-3)19-10-4/h8,13-14,16,22-23,26H,2,7,9-12,15,17-21H2,1,3-6H3,(H,27,29)/b16-13-,24-14+.
What are the key properties of N-[2-[[[(4Z,6E)-6-(dipropylamino)nona-4,6,8-trien-2-yl]amino]methyl]butyl]pentanamide?
N-[2-[[[(4Z,6E)-6-(dipropylamino)nona-4,6,8-trien-2-yl]amino]methyl]butyl]pentanamide has a molecular weight of 405.67 g/mol, XLogP of 5.44, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[(4Z,6E)-6-(dipropylamino)nona-4,6,8-trien-2-yl]amino]methyl]butyl]pentanamide is sourced from PubChem (CID 130372899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).