1-[(3E,6E)-2-amino-4,5-dimethylidene-3,6-bis(prop-2-enylidene)cyclohexen-1-yl]-2-but-3-enylguanidine

C19H24N4 — CID 143522082

IUPAC1-[(3E,6E)-2-amino-4,5-dimethylidene-3,6-bis(prop-2-enylidene)cyclohexen-1-yl]-2-but-3-enylguanidine
SMILESC=C/C=c1/c(N)c(N/C(N)=N/CCC=C)/c(=C/C=C)c(=C)c1=C
InChIInChI=1S/C19H24N4/c1-6-9-12-22-19(21)23-18-16(11-8-3)14(5)13(4)15(10-7-2)17(18)20/h6-8,10-11H,1-5,9,12,20H2,(H3,21,22,23)/b15-10+,16-11+
InChIKeyUNHACEZEJCXZRA-RWPWKDLBSA-N
MW308.43 g/mol
LogP0.33
Rot. Bonds6

About 1-[(3E,6E)-2-amino-4,5-dimethylidene-3,6-bis(prop-2-enylidene)cyclohexen-1-yl]-2-but-3-enylguanidine

1-[(3E,6E)-2-amino-4,5-dimethylidene-3,6-bis(prop-2-enylidene)cyclohexen-1-yl]-2-but-3-enylguanidine (PubChem CID 143522082) has the molecular formula C19H24N4 and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-[(3E,6E)-2-amino-4,5-dimethylidene-3,6-bis(prop-2-enylidene)cyclohexen-1-yl]-2-but-3-enylguanidine.

Molecular Properties

Compound Name1-[(3E,6E)-2-amino-4,5-dimethylidene-3,6-bis(prop-2-enylidene)cyclohexen-1-yl]-2-but-3-enylguanidine
PubChem CID143522082
Molecular FormulaC19H24N4
Molecular Weight308.43 g/mol
Exact Mass308.20
IUPAC Name1-[(3E,6E)-2-amino-4,5-dimethylidene-3,6-bis(prop-2-enylidene)cyclohexen-1-yl]-2-but-3-enylguanidine
SMILESC=C/C=c1/c(N)c(N/C(N)=N/CCC=C)/c(=C/C=C)c(=C)c1=C
InChIInChI=1S/C19H24N4/c1-6-9-12-22-19(21)23-18-16(11-8-3)14(5)13(4)15(10-7-2)17(18)20/h6-8,10-11H,1-5,9,12,20H2,(H3,21,22,23)/b15-10+,16-11+
InChIKeyUNHACEZEJCXZRA-RWPWKDLBSA-N
XLogP0.33
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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

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 1-[(3E,6E)-2-amino-4,5-dimethylidene-3,6-bis(prop-2-enylidene)cyclohexen-1-yl]-2-but-3-enylguanidine?
The IUPAC name of 1-[(3E,6E)-2-amino-4,5-dimethylidene-3,6-bis(prop-2-enylidene)cyclohexen-1-yl]-2-but-3-enylguanidine (CID 143522082) is 1-[(3E,6E)-2-amino-4,5-dimethylidene-3,6-bis(prop-2-enylidene)cyclohexen-1-yl]-2-but-3-enylguanidine.
What is the SMILES notation for 1-[(3E,6E)-2-amino-4,5-dimethylidene-3,6-bis(prop-2-enylidene)cyclohexen-1-yl]-2-but-3-enylguanidine?
The canonical SMILES for 1-[(3E,6E)-2-amino-4,5-dimethylidene-3,6-bis(prop-2-enylidene)cyclohexen-1-yl]-2-but-3-enylguanidine is C=C/C=c1/c(N)c(N/C(N)=N/CCC=C)/c(=C/C=C)c(=C)c1=C.
What is the InChIKey of 1-[(3E,6E)-2-amino-4,5-dimethylidene-3,6-bis(prop-2-enylidene)cyclohexen-1-yl]-2-but-3-enylguanidine?
The InChIKey is UNHACEZEJCXZRA-RWPWKDLBSA-N. The full InChI is InChI=1S/C19H24N4/c1-6-9-12-22-19(21)23-18-16(11-8-3)14(5)13(4)15(10-7-2)17(18)20/h6-8,10-11H,1-5,9,12,20H2,(H3,21,22,23)/b15-10+,16-11+.
What are the key properties of 1-[(3E,6E)-2-amino-4,5-dimethylidene-3,6-bis(prop-2-enylidene)cyclohexen-1-yl]-2-but-3-enylguanidine?
1-[(3E,6E)-2-amino-4,5-dimethylidene-3,6-bis(prop-2-enylidene)cyclohexen-1-yl]-2-but-3-enylguanidine has a molecular weight of 308.43 g/mol, XLogP of 0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,6E)-2-amino-4,5-dimethylidene-3,6-bis(prop-2-enylidene)cyclohexen-1-yl]-2-but-3-enylguanidine is sourced from PubChem (CID 143522082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).