acetylene;N',2-dimethylpropanimidamide;ethane;(3Z)-N-(3-ethylimino-4-methylpent-1-en-2-yl)-7-methyl-5-propan-2-ylideneocta-3,7-dien-1-amine

C29H54N4 — CID 143342536

About acetylene;N',2-dimethylpropanimidamide;ethane;(3Z)-N-(3-ethylimino-4-methylpent-1-en-2-yl)-7-methyl-5-propan-2-ylideneocta-3,7-dien-1-amine

acetylene;N',2-dimethylpropanimidamide;ethane;(3Z)-N-(3-ethylimino-4-methylpent-1-en-2-yl)-7-methyl-5-propan-2-ylideneocta-3,7-dien-1-amine (PubChem CID 143342536) has the molecular formula C29H54N4 and a molecular weight of 458.78 g/mol. Its IUPAC name is acetylene;N',2-dimethylpropanimidamide;ethane;(3Z)-N-(3-ethylimino-4-methylpent-1-en-2-yl)-7-methyl-5-propan-2-ylideneocta-3,7-dien-1-amine.

Molecular Properties

• Compound Name: acetylene;N',2-dimethylpropanimidamide;ethane;(3Z)-N-(3-ethylimino-4-methylpent-1-en-2-yl)-7-methyl-5-propan-2-ylideneocta-3,7-dien-1-amine
• PubChem CID: 143342536
• Molecular Formula: C29H54N4
• Molecular Weight: 458.78 g/mol
• Exact Mass: 458.43
• IUPAC Name: acetylene;N',2-dimethylpropanimidamide;ethane;(3Z)-N-(3-ethylimino-4-methylpent-1-en-2-yl)-7-methyl-5-propan-2-ylideneocta-3,7-dien-1-amine
• SMILES: C#C.C/N=C(\N)C(C)C.C=C(C)CC(/C=C\CCNC(=C)/C(=N/CC)C(C)C)=C(C)C.CC
• InChI: InChI=1S/C20H34N2.C5H12N2.C2H6.C2H2/c1-9-21-20(17(6)7)18(8)22-13-11-10-12-19(16(4)5)14-15(2)3;1-4(2)5(6)7-3;2*1-2/h10,12,17,22H,2,8-9,11,13-14H2,1,3-7H3;4H,1-3H3,(H2,6,7);1-2H3;1-2H/b12-10-,21-20+
• InChIKey: HJYUZTCACUMNTR-JTIFXKNUSA-N
• XLogP: 7.36
• TPSA: 62.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.78
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;N',2-dimethylpropanimidamide;ethane;(3Z)-N-(3-ethylimino-4-methylpent-1-en-2-yl)-7-methyl-5-propan-2-ylideneocta-3,7-dien-1-amine?

The IUPAC name of acetylene;N',2-dimethylpropanimidamide;ethane;(3Z)-N-(3-ethylimino-4-methylpent-1-en-2-yl)-7-methyl-5-propan-2-ylideneocta-3,7-dien-1-amine (CID 143342536) is acetylene;N',2-dimethylpropanimidamide;ethane;(3Z)-N-(3-ethylimino-4-methylpent-1-en-2-yl)-7-methyl-5-propan-2-ylideneocta-3,7-dien-1-amine.

What is the SMILES notation for acetylene;N',2-dimethylpropanimidamide;ethane;(3Z)-N-(3-ethylimino-4-methylpent-1-en-2-yl)-7-methyl-5-propan-2-ylideneocta-3,7-dien-1-amine?

The canonical SMILES for acetylene;N',2-dimethylpropanimidamide;ethane;(3Z)-N-(3-ethylimino-4-methylpent-1-en-2-yl)-7-methyl-5-propan-2-ylideneocta-3,7-dien-1-amine is C#C.C/N=C(\N)C(C)C.C=C(C)CC(/C=C\CCNC(=C)/C(=N/CC)C(C)C)=C(C)C.CC.

What is the InChIKey of acetylene;N',2-dimethylpropanimidamide;ethane;(3Z)-N-(3-ethylimino-4-methylpent-1-en-2-yl)-7-methyl-5-propan-2-ylideneocta-3,7-dien-1-amine?

The InChIKey is HJYUZTCACUMNTR-JTIFXKNUSA-N. The full InChI is InChI=1S/C20H34N2.C5H12N2.C2H6.C2H2/c1-9-21-20(17(6)7)18(8)22-13-11-10-12-19(16(4)5)14-15(2)3;1-4(2)5(6)7-3;2*1-2/h10,12,17,22H,2,8-9,11,13-14H2,1,3-7H3;4H,1-3H3,(H2,6,7);1-2H3;1-2H/b12-10-,21-20+;;;.

What are the key properties of acetylene;N',2-dimethylpropanimidamide;ethane;(3Z)-N-(3-ethylimino-4-methylpent-1-en-2-yl)-7-methyl-5-propan-2-ylideneocta-3,7-dien-1-amine?

acetylene;N',2-dimethylpropanimidamide;ethane;(3Z)-N-(3-ethylimino-4-methylpent-1-en-2-yl)-7-methyl-5-propan-2-ylideneocta-3,7-dien-1-amine has a molecular weight of 458.78 g/mol, XLogP of 7.36, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;N',2-dimethylpropanimidamide;ethane;(3Z)-N-(3-ethylimino-4-methylpent-1-en-2-yl)-7-methyl-5-propan-2-ylideneocta-3,7-dien-1-amine is sourced from PubChem (CID 143342536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).