N-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine

C25H48N4 — CID 155550528

IUPACN-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine
SMILESCC(=C/C=C\C(=C/CC/C(=C/CNCCCNCCCCNCCCN)/C)\C)C
InChIInChI=1S/C25H48N4/c1-23(2)11-7-12-24(3)13-8-14-25(4)15-22-29-21-10-20-28-18-6-5-17-27-19-9-16-26/h7,11-13,15,27-29H,5-6,8-10,14,16-22,26H2,1-4H3/b12-7-,24-13-,25-15+
InChIKeyNMYCZCKCPCZGSP-TYTXVWQNSA-N
MW404.70 g/mol
LogP4.70
Rot. Bonds19

About N-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine

N-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine (PubChem CID 155550528) has the molecular formula C25H48N4 and a molecular weight of 404.70 g/mol. Its IUPAC name is N-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine.

Molecular Properties

Compound NameN-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine
PubChem CID155550528
Molecular FormulaC25H48N4
Molecular Weight404.70 g/mol
Exact Mass404.39
IUPAC NameN-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine
SMILESCC(=C/C=C\C(=C/CC/C(=C/CNCCCNCCCCNCCCN)/C)\C)C
InChIInChI=1S/C25H48N4/c1-23(2)11-7-12-24(3)13-8-14-25(4)15-22-29-21-10-20-28-18-6-5-17-27-19-9-16-26/h7,11-13,15,27-29H,5-6,8-10,14,16-22,26H2,1-4H3/b12-7-,24-13-,25-15+
InChIKeyNMYCZCKCPCZGSP-TYTXVWQNSA-N
XLogP4.70
TPSA62.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity485

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.70
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-N'-[3-[3-[[(Z)-2-tetradecyloctadec-2-enyl]amino]propylamino]propyl]butane-1,4-diamine
CID 24997081
N'-(3-aminopropyl)-N'-[3-(3,7-dimethylocta-2,6-dienylamino)propyl]propane-1,3-diamine
CID 72671829
N-(3-aminopropyl)-N'-[3-(3,7-dimethylocta-2,6-dienylamino)propyl]butane-1,4-diamine
CID 72671794
N'-[3-(3,7-dimethylocta-2,6-dienylamino)propyl]-N'-methylpropane-1,3-diamine
CID 72671830
N'-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]propane-1,3-diamine
CID 90126664
N'-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]butane-1,4-diamine
CID 90126666
N'-(3,7-dimethylocta-2,6-dienyl)propane-1,3-diamine
CID 123140737
N,N'-bis[3-[3-[[(Z)-2-tetradecyloctadec-2-enyl]amino]propylamino]propyl]butane-1,4-diamine
CID 44437161
N-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine;tetrahydrochloride
CID 155550527
N'-methyl-N'-[3-[[(6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]propyl]propane-1,3-diamine
CID 156009529
N'-[(6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]pentane-1,5-diamine
CID 156010185
N-[3-(diethylamino)propyl]-N'-(3,7-dimethylocta-2,6-dienyl)propane-1,3-diamine
CID 156011868

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine?
The IUPAC name of N-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine (CID 155550528) is N-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine.
What is the SMILES notation for N-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine?
The canonical SMILES for N-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine is CC(=C/C=C\C(=C/CC/C(=C/CNCCCNCCCCNCCCN)/C)\C)C.
What is the InChIKey of N-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine?
The InChIKey is NMYCZCKCPCZGSP-TYTXVWQNSA-N. The full InChI is InChI=1S/C25H48N4/c1-23(2)11-7-12-24(3)13-8-14-25(4)15-22-29-21-10-20-28-18-6-5-17-27-19-9-16-26/h7,11-13,15,27-29H,5-6,8-10,14,16-22,26H2,1-4H3/b12-7-,24-13-,25-15+.
What are the key properties of N-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine?
N-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine has a molecular weight of 404.70 g/mol, XLogP of 4.70, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine is sourced from PubChem (CID 155550528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).