2-[(3E)-4,6-dimethyl-3-(2-methylprop-1-enyl)octa-1,3-dien-2-yl]-1-[(3E,5Z)-trideca-1,3,5-trien-4-yl]guanidine

C28H47N3 — CID 143309257

IUPAC2-[(3E)-4,6-dimethyl-3-(2-methylprop-1-enyl)octa-1,3-dien-2-yl]-1-[(3E,5Z)-trideca-1,3,5-trien-4-yl]guanidine
SMILESC=C/C=C(\C=C/CCCCCCC)N/C(N)=N/C(=C)/C(C=C(C)C)=C(\C)CC(C)CC
InChIInChI=1S/C28H47N3/c1-9-12-13-14-15-16-17-19-26(18-10-2)31-28(29)30-25(8)27(20-22(4)5)24(7)21-23(6)11-3/h10,17-20,23H,2,8-9,11-16,21H2,1,3-7H3,(H3,29,30,31)/b19-17-,26-18+,27-24+
InChIKeyRFDMHUCDJZICMF-FBZBPYLGSA-N
MW425.71 g/mol
LogP8.11
Rot. Bonds15

About 2-[(3E)-4,6-dimethyl-3-(2-methylprop-1-enyl)octa-1,3-dien-2-yl]-1-[(3E,5Z)-trideca-1,3,5-trien-4-yl]guanidine

2-[(3E)-4,6-dimethyl-3-(2-methylprop-1-enyl)octa-1,3-dien-2-yl]-1-[(3E,5Z)-trideca-1,3,5-trien-4-yl]guanidine (PubChem CID 143309257) has the molecular formula C28H47N3 and a molecular weight of 425.71 g/mol. Its IUPAC name is 2-[(3E)-4,6-dimethyl-3-(2-methylprop-1-enyl)octa-1,3-dien-2-yl]-1-[(3E,5Z)-trideca-1,3,5-trien-4-yl]guanidine.

Molecular Properties

Compound Name2-[(3E)-4,6-dimethyl-3-(2-methylprop-1-enyl)octa-1,3-dien-2-yl]-1-[(3E,5Z)-trideca-1,3,5-trien-4-yl]guanidine
PubChem CID143309257
Molecular FormulaC28H47N3
Molecular Weight425.71 g/mol
Exact Mass425.38
IUPAC Name2-[(3E)-4,6-dimethyl-3-(2-methylprop-1-enyl)octa-1,3-dien-2-yl]-1-[(3E,5Z)-trideca-1,3,5-trien-4-yl]guanidine
SMILESC=C/C=C(\C=C/CCCCCCC)N/C(N)=N/C(=C)/C(C=C(C)C)=C(\C)CC(C)CC
InChIInChI=1S/C28H47N3/c1-9-12-13-14-15-16-17-19-26(18-10-2)31-28(29)30-25(8)27(20-22(4)5)24(7)21-23(6)11-3/h10,17-20,23H,2,8-9,11-16,21H2,1,3-7H3,(H3,29,30,31)/b19-17-,26-18+,27-24+
InChIKeyRFDMHUCDJZICMF-FBZBPYLGSA-N
XLogP8.11
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.71
LogP ≤ 58.11
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(5Z)-4,8-dimethylnona-5,7-dienyl]-1-[(2E)-3-ethyl-5-methylhexa-2,5-dien-2-yl]guanidine
CID 130283594
N-[(3Z,5Z)-5-ethylidene-6-propyldeca-1,3-dien-2-yl]-N'-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]ethanimidamide
CID 134365026
N'-[(4E,6Z)-6-cyclohexyl-5-methyl-3-methylideneocta-4,6-dien-4-yl]-N-prop-1-en-2-ylethanimidamide
CID 167215336
1-[(1E,3Z)-1-[(3E,4Z)-3-[(E)-3-(diaminomethylideneamino)but-2-enylidene]-4-ethylidene-2-methylcyclopenten-1-yl]penta-1,3-dien-2-yl]guanidine
CID 176541292
1-but-1-en-2-yl-2-[(Z,4Z)-4-ethylidenedec-2-enyl]guanidine
CID 143309212

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-4,6-dimethyl-3-(2-methylprop-1-enyl)octa-1,3-dien-2-yl]-1-[(3E,5Z)-trideca-1,3,5-trien-4-yl]guanidine?
The IUPAC name of 2-[(3E)-4,6-dimethyl-3-(2-methylprop-1-enyl)octa-1,3-dien-2-yl]-1-[(3E,5Z)-trideca-1,3,5-trien-4-yl]guanidine (CID 143309257) is 2-[(3E)-4,6-dimethyl-3-(2-methylprop-1-enyl)octa-1,3-dien-2-yl]-1-[(3E,5Z)-trideca-1,3,5-trien-4-yl]guanidine.
What is the SMILES notation for 2-[(3E)-4,6-dimethyl-3-(2-methylprop-1-enyl)octa-1,3-dien-2-yl]-1-[(3E,5Z)-trideca-1,3,5-trien-4-yl]guanidine?
The canonical SMILES for 2-[(3E)-4,6-dimethyl-3-(2-methylprop-1-enyl)octa-1,3-dien-2-yl]-1-[(3E,5Z)-trideca-1,3,5-trien-4-yl]guanidine is C=C/C=C(\C=C/CCCCCCC)N/C(N)=N/C(=C)/C(C=C(C)C)=C(\C)CC(C)CC.
What is the InChIKey of 2-[(3E)-4,6-dimethyl-3-(2-methylprop-1-enyl)octa-1,3-dien-2-yl]-1-[(3E,5Z)-trideca-1,3,5-trien-4-yl]guanidine?
The InChIKey is RFDMHUCDJZICMF-FBZBPYLGSA-N. The full InChI is InChI=1S/C28H47N3/c1-9-12-13-14-15-16-17-19-26(18-10-2)31-28(29)30-25(8)27(20-22(4)5)24(7)21-23(6)11-3/h10,17-20,23H,2,8-9,11-16,21H2,1,3-7H3,(H3,29,30,31)/b19-17-,26-18+,27-24+.
What are the key properties of 2-[(3E)-4,6-dimethyl-3-(2-methylprop-1-enyl)octa-1,3-dien-2-yl]-1-[(3E,5Z)-trideca-1,3,5-trien-4-yl]guanidine?
2-[(3E)-4,6-dimethyl-3-(2-methylprop-1-enyl)octa-1,3-dien-2-yl]-1-[(3E,5Z)-trideca-1,3,5-trien-4-yl]guanidine has a molecular weight of 425.71 g/mol, XLogP of 8.11, 15 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-4,6-dimethyl-3-(2-methylprop-1-enyl)octa-1,3-dien-2-yl]-1-[(3E,5Z)-trideca-1,3,5-trien-4-yl]guanidine is sourced from PubChem (CID 143309257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).