2-[(5Z)-4,8-dimethylnona-5,7-dienyl]-1-[(2E)-3-ethyl-5-methylhexa-2,5-dien-2-yl]guanidine

C21H37N3 — CID 130283594

IUPAC2-[(5Z)-4,8-dimethylnona-5,7-dienyl]-1-[(2E)-3-ethyl-5-methylhexa-2,5-dien-2-yl]guanidine
SMILESC=C(C)C/C(CC)=C(\C)N/C(N)=N/CCCC(C)/C=C\C=C(C)C
InChIInChI=1S/C21H37N3/c1-8-20(15-17(4)5)19(7)24-21(22)23-14-10-13-18(6)12-9-11-16(2)3/h9,11-12,18H,4,8,10,13-15H2,1-3,5-7H3,(H3,22,23,24)/b12-9-,20-19+
InChIKeyXUYMBKZRLJSQCR-ZZKRVRPKSA-N
MW331.55 g/mol
LogP5.48
Rot. Bonds10

About 2-[(5Z)-4,8-dimethylnona-5,7-dienyl]-1-[(2E)-3-ethyl-5-methylhexa-2,5-dien-2-yl]guanidine

2-[(5Z)-4,8-dimethylnona-5,7-dienyl]-1-[(2E)-3-ethyl-5-methylhexa-2,5-dien-2-yl]guanidine (PubChem CID 130283594) has the molecular formula C21H37N3 and a molecular weight of 331.55 g/mol. Its IUPAC name is 2-[(5Z)-4,8-dimethylnona-5,7-dienyl]-1-[(2E)-3-ethyl-5-methylhexa-2,5-dien-2-yl]guanidine.

Molecular Properties

Compound Name2-[(5Z)-4,8-dimethylnona-5,7-dienyl]-1-[(2E)-3-ethyl-5-methylhexa-2,5-dien-2-yl]guanidine
PubChem CID130283594
Molecular FormulaC21H37N3
Molecular Weight331.55 g/mol
Exact Mass331.30
IUPAC Name2-[(5Z)-4,8-dimethylnona-5,7-dienyl]-1-[(2E)-3-ethyl-5-methylhexa-2,5-dien-2-yl]guanidine
SMILESC=C(C)C/C(CC)=C(\C)N/C(N)=N/CCCC(C)/C=C\C=C(C)C
InChIInChI=1S/C21H37N3/c1-8-20(15-17(4)5)19(7)24-21(22)23-14-10-13-18(6)12-9-11-16(2)3/h9,11-12,18H,4,8,10,13-15H2,1-3,5-7H3,(H3,22,23,24)/b12-9-,20-19+
InChIKeyXUYMBKZRLJSQCR-ZZKRVRPKSA-N
XLogP5.48
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.55
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-4,8-dimethylnona-5,7-dienyl]-1-[(2E)-3-ethyl-5-methylhexa-2,5-dien-2-yl]guanidine?
The IUPAC name of 2-[(5Z)-4,8-dimethylnona-5,7-dienyl]-1-[(2E)-3-ethyl-5-methylhexa-2,5-dien-2-yl]guanidine (CID 130283594) is 2-[(5Z)-4,8-dimethylnona-5,7-dienyl]-1-[(2E)-3-ethyl-5-methylhexa-2,5-dien-2-yl]guanidine.
What is the SMILES notation for 2-[(5Z)-4,8-dimethylnona-5,7-dienyl]-1-[(2E)-3-ethyl-5-methylhexa-2,5-dien-2-yl]guanidine?
The canonical SMILES for 2-[(5Z)-4,8-dimethylnona-5,7-dienyl]-1-[(2E)-3-ethyl-5-methylhexa-2,5-dien-2-yl]guanidine is C=C(C)C/C(CC)=C(\C)N/C(N)=N/CCCC(C)/C=C\C=C(C)C.
What is the InChIKey of 2-[(5Z)-4,8-dimethylnona-5,7-dienyl]-1-[(2E)-3-ethyl-5-methylhexa-2,5-dien-2-yl]guanidine?
The InChIKey is XUYMBKZRLJSQCR-ZZKRVRPKSA-N. The full InChI is InChI=1S/C21H37N3/c1-8-20(15-17(4)5)19(7)24-21(22)23-14-10-13-18(6)12-9-11-16(2)3/h9,11-12,18H,4,8,10,13-15H2,1-3,5-7H3,(H3,22,23,24)/b12-9-,20-19+.
What are the key properties of 2-[(5Z)-4,8-dimethylnona-5,7-dienyl]-1-[(2E)-3-ethyl-5-methylhexa-2,5-dien-2-yl]guanidine?
2-[(5Z)-4,8-dimethylnona-5,7-dienyl]-1-[(2E)-3-ethyl-5-methylhexa-2,5-dien-2-yl]guanidine has a molecular weight of 331.55 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-4,8-dimethylnona-5,7-dienyl]-1-[(2E)-3-ethyl-5-methylhexa-2,5-dien-2-yl]guanidine is sourced from PubChem (CID 130283594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).