1,2-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]guanidine

C31H53N3 — CID 132606932

IUPAC1,2-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]guanidine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C/N=C(\N)NC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C31H53N3/c1-25(2)13-9-15-27(5)17-11-19-29(7)21-23-33-31(32)34-24-22-30(8)20-12-18-28(6)16-10-14-26(3)4/h13-14,17-18,21-22H,9-12,15-16,19-20,23-24H2,1-8H3,(H3,32,33,34)/b27-17+,28-18+,29-21+,30-22+
InChIKeyRHSHSBYSFKTHOV-SBEKHEBASA-N
MW467.79 g/mol
LogP8.73
Rot. Bonds16

About 1,2-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]guanidine

1,2-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]guanidine (PubChem CID 132606932) has the molecular formula C31H53N3 and a molecular weight of 467.79 g/mol. Its IUPAC name is 1,2-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]guanidine.

Molecular Properties

Compound Name1,2-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]guanidine
PubChem CID132606932
Molecular FormulaC31H53N3
Molecular Weight467.79 g/mol
Exact Mass467.42
IUPAC Name1,2-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]guanidine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C/N=C(\N)NC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C31H53N3/c1-25(2)13-9-15-27(5)17-11-19-29(7)21-23-33-31(32)34-24-22-30(8)20-12-18-28(6)16-10-14-26(3)4/h13-14,17-18,21-22H,9-12,15-16,19-20,23-24H2,1-8H3,(H3,32,33,34)/b27-17+,28-18+,29-21+,30-22+
InChIKeyRHSHSBYSFKTHOV-SBEKHEBASA-N
XLogP8.73
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.79
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Nitensidine A
CID 10246147
1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,2-bis[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine
CID 118711169
1,2-Bis(3,7-dimethylocta-2,6-dienyl)guanidine
CID 162820217
1-(5-Aminopentyl)-3-(4-methylpent-3-en-1-yl)guanidine
CID 129661483
N'-(1-amino-6-ethyl-2-methylnona-2,5,8-trienyl)-N-pentan-2-ylmethanimidamide
CID 123384239
[Amino-(3,4,4-trimethylhex-2-enylamino)methylidene]-methylazanium
CID 163662683
2-[2-(Cyclopenten-1-yl)ethyl]-1-ethylguanidine
CID 103842916
1-[2-(Cyclopenten-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 112436666
2-Methyl-1-(4-methylpent-3-enyl)guanidine
CID 130944144
1,2-Dimethyl-3-(4-methylpent-3-enyl)guanidine
CID 131097837
N'-methyl-N-[(2Z,5Z)-5-methylhepta-2,5-dienyl]methanimidamide
CID 143159793
1,2-Bis(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)guanidine
CID 163066373

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]guanidine?
The IUPAC name of 1,2-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]guanidine (CID 132606932) is 1,2-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]guanidine.
What is the SMILES notation for 1,2-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]guanidine?
The canonical SMILES for 1,2-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]guanidine is CC(C)=CCC/C(C)=C/CC/C(C)=C/C/N=C(\N)NC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 1,2-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]guanidine?
The InChIKey is RHSHSBYSFKTHOV-SBEKHEBASA-N. The full InChI is InChI=1S/C31H53N3/c1-25(2)13-9-15-27(5)17-11-19-29(7)21-23-33-31(32)34-24-22-30(8)20-12-18-28(6)16-10-14-26(3)4/h13-14,17-18,21-22H,9-12,15-16,19-20,23-24H2,1-8H3,(H3,32,33,34)/b27-17+,28-18+,29-21+,30-22+.
What are the key properties of 1,2-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]guanidine?
1,2-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]guanidine has a molecular weight of 467.79 g/mol, XLogP of 8.73, 16 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]guanidine is sourced from PubChem (CID 132606932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).