N'-methyl-N-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]-N'-[4-[[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]amino]butyl]butane-1,4-diamine

C25H43N3 — CID 118890333

IUPACN'-methyl-N-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]-N'-[4-[[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]amino]butyl]butane-1,4-diamine
SMILESC=C/C=C(C)/C(=C\C)NCCCCN(C)CCCCNC(=C/C)/C(C)=C/C=C
InChIInChI=1S/C25H43N3/c1-8-16-22(5)24(10-3)26-18-12-14-20-28(7)21-15-13-19-27-25(11-4)23(6)17-9-2/h8-11,16-17,26-27H,1-2,12-15,18-21H2,3-7H3/b22-16+,23-17+,24-10+,25-11+
InChIKeyZEMAWDLNLLILDC-YXLPSRMUSA-N
MW385.64 g/mol
LogP5.73
Rot. Bonds16

About N'-methyl-N-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]-N'-[4-[[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]amino]butyl]butane-1,4-diamine

N'-methyl-N-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]-N'-[4-[[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]amino]butyl]butane-1,4-diamine (PubChem CID 118890333) has the molecular formula C25H43N3 and a molecular weight of 385.64 g/mol. Its IUPAC name is N'-methyl-N-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]-N'-[4-[[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]amino]butyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-methyl-N-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]-N'-[4-[[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]amino]butyl]butane-1,4-diamine
PubChem CID118890333
Molecular FormulaC25H43N3
Molecular Weight385.64 g/mol
Exact Mass385.35
IUPAC NameN'-methyl-N-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]-N'-[4-[[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]amino]butyl]butane-1,4-diamine
SMILESC=C/C=C(C)/C(=C\C)NCCCCN(C)CCCCNC(=C/C)/C(C)=C/C=C
InChIInChI=1S/C25H43N3/c1-8-16-22(5)24(10-3)26-18-12-14-20-28(7)21-15-13-19-27-25(11-4)23(6)17-9-2/h8-11,16-17,26-27H,1-2,12-15,18-21H2,3-7H3/b22-16+,23-17+,24-10+,25-11+
InChIKeyZEMAWDLNLLILDC-YXLPSRMUSA-N
XLogP5.73
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.64
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]-N'-[4-[[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]amino]butyl]butane-1,4-diamine?
The IUPAC name of N'-methyl-N-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]-N'-[4-[[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]amino]butyl]butane-1,4-diamine (CID 118890333) is N'-methyl-N-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]-N'-[4-[[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]amino]butyl]butane-1,4-diamine.
What is the SMILES notation for N'-methyl-N-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]-N'-[4-[[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]amino]butyl]butane-1,4-diamine?
The canonical SMILES for N'-methyl-N-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]-N'-[4-[[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]amino]butyl]butane-1,4-diamine is C=C/C=C(C)/C(=C\C)NCCCCN(C)CCCCNC(=C/C)/C(C)=C/C=C.
What is the InChIKey of N'-methyl-N-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]-N'-[4-[[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]amino]butyl]butane-1,4-diamine?
The InChIKey is ZEMAWDLNLLILDC-YXLPSRMUSA-N. The full InChI is InChI=1S/C25H43N3/c1-8-16-22(5)24(10-3)26-18-12-14-20-28(7)21-15-13-19-27-25(11-4)23(6)17-9-2/h8-11,16-17,26-27H,1-2,12-15,18-21H2,3-7H3/b22-16+,23-17+,24-10+,25-11+.
What are the key properties of N'-methyl-N-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]-N'-[4-[[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]amino]butyl]butane-1,4-diamine?
N'-methyl-N-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]-N'-[4-[[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]amino]butyl]butane-1,4-diamine has a molecular weight of 385.64 g/mol, XLogP of 5.73, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]-N'-[4-[[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]amino]butyl]butane-1,4-diamine is sourced from PubChem (CID 118890333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).