N,N'-dimethyl-N'-pentylethane-1,2-diamine;ethane;(3E,5Z)-N-[1-[(Z)-4-methylpent-3-en-2-ylideneamino]ethenyl]octa-3,5-dien-4-amine

C33H72N4 — CID 142562233

About N,N'-dimethyl-N'-pentylethane-1,2-diamine;ethane;(3E,5Z)-N-[1-[(Z)-4-methylpent-3-en-2-ylideneamino]ethenyl]octa-3,5-dien-4-amine

N,N'-dimethyl-N'-pentylethane-1,2-diamine;ethane;(3E,5Z)-N-[1-[(Z)-4-methylpent-3-en-2-ylideneamino]ethenyl]octa-3,5-dien-4-amine (PubChem CID 142562233) has the molecular formula C33H72N4 and a molecular weight of 524.97 g/mol. Its IUPAC name is N,N'-dimethyl-N'-pentylethane-1,2-diamine;ethane;(3E,5Z)-N-[1-[(Z)-4-methylpent-3-en-2-ylideneamino]ethenyl]octa-3,5-dien-4-amine.

Molecular Properties

• Compound Name: N,N'-dimethyl-N'-pentylethane-1,2-diamine;ethane;(3E,5Z)-N-[1-[(Z)-4-methylpent-3-en-2-ylideneamino]ethenyl]octa-3,5-dien-4-amine
• PubChem CID: 142562233
• Molecular Formula: C33H72N4
• Molecular Weight: 524.97 g/mol
• Exact Mass: 524.58
• IUPAC Name: N,N'-dimethyl-N'-pentylethane-1,2-diamine;ethane;(3E,5Z)-N-[1-[(Z)-4-methylpent-3-en-2-ylideneamino]ethenyl]octa-3,5-dien-4-amine
• SMILES: C=C(/N=C(/C)C=C(C)C)NC(/C=C\CC)=C/CC.CC.CC.CC.CC.CCCCCN(C)CCNC
• InChI: InChI=1S/C16H26N2.C9H22N2.4C2H6/c1-7-9-11-16(10-8-2)18-15(6)17-14(5)12-13(3)4;1-4-5-6-8-11(3)9-7-10-2;4*1-2/h9-12,18H,6-8H2,1-5H3;10H,4-9H2,1-3H3;4*1-2H3/b11-9-,16-10+,17-14-
• InChIKey: CUBOEJZOJSIXNO-CTSULWMQSA-N
• XLogP: 10.17
• TPSA: 39.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.97
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-N'-pentylethane-1,2-diamine;ethane;(3E,5Z)-N-[1-[(Z)-4-methylpent-3-en-2-ylideneamino]ethenyl]octa-3,5-dien-4-amine?

The IUPAC name of N,N'-dimethyl-N'-pentylethane-1,2-diamine;ethane;(3E,5Z)-N-[1-[(Z)-4-methylpent-3-en-2-ylideneamino]ethenyl]octa-3,5-dien-4-amine (CID 142562233) is N,N'-dimethyl-N'-pentylethane-1,2-diamine;ethane;(3E,5Z)-N-[1-[(Z)-4-methylpent-3-en-2-ylideneamino]ethenyl]octa-3,5-dien-4-amine.

What is the SMILES notation for N,N'-dimethyl-N'-pentylethane-1,2-diamine;ethane;(3E,5Z)-N-[1-[(Z)-4-methylpent-3-en-2-ylideneamino]ethenyl]octa-3,5-dien-4-amine?

The canonical SMILES for N,N'-dimethyl-N'-pentylethane-1,2-diamine;ethane;(3E,5Z)-N-[1-[(Z)-4-methylpent-3-en-2-ylideneamino]ethenyl]octa-3,5-dien-4-amine is C=C(/N=C(/C)C=C(C)C)NC(/C=C\CC)=C/CC.CC.CC.CC.CC.CCCCCN(C)CCNC.

What is the InChIKey of N,N'-dimethyl-N'-pentylethane-1,2-diamine;ethane;(3E,5Z)-N-[1-[(Z)-4-methylpent-3-en-2-ylideneamino]ethenyl]octa-3,5-dien-4-amine?

The InChIKey is CUBOEJZOJSIXNO-CTSULWMQSA-N. The full InChI is InChI=1S/C16H26N2.C9H22N2.4C2H6/c1-7-9-11-16(10-8-2)18-15(6)17-14(5)12-13(3)4;1-4-5-6-8-11(3)9-7-10-2;4*1-2/h9-12,18H,6-8H2,1-5H3;10H,4-9H2,1-3H3;4*1-2H3/b11-9-,16-10+,17-14-;;;;;.

What are the key properties of N,N'-dimethyl-N'-pentylethane-1,2-diamine;ethane;(3E,5Z)-N-[1-[(Z)-4-methylpent-3-en-2-ylideneamino]ethenyl]octa-3,5-dien-4-amine?

N,N'-dimethyl-N'-pentylethane-1,2-diamine;ethane;(3E,5Z)-N-[1-[(Z)-4-methylpent-3-en-2-ylideneamino]ethenyl]octa-3,5-dien-4-amine has a molecular weight of 524.97 g/mol, XLogP of 10.17, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-dimethyl-N'-pentylethane-1,2-diamine;ethane;(3E,5Z)-N-[1-[(Z)-4-methylpent-3-en-2-ylideneamino]ethenyl]octa-3,5-dien-4-amine is sourced from PubChem (CID 142562233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).