butane;(1E,3Z,6Z)-2-[2-cyclopropyl-1-(2-methylcyclobut-2-en-1-yl)imidazol-4-yl]-4-methylocta-1,3,6-trien-1-amine;4-(methylamino)butan-1-ol

C29H50N4O — CID 142372478

IUPACbutane;(1E,3Z,6Z)-2-[2-cyclopropyl-1-(2-methylcyclobut-2-en-1-yl)imidazol-4-yl]-4-methylocta-1,3,6-trien-1-amine;4-(methylamino)butan-1-ol
SMILESC/C=C\C/C(C)=C\C(=C/N)c1cn(C2CC=C2C)c(C2CC2)n1.CCCC.CNCCCCO
InChIInChI=1S/C20H27N3.C5H13NO.C4H10/c1-4-5-6-14(2)11-17(12-21)18-13-23(19-10-7-15(19)3)20(22-18)16-8-9-16;1-6-4-2-3-5-7;1-3-4-2/h4-5,7,11-13,16,19H,6,8-10,21H2,1-3H3;6-7H,2-5H2,1H3;3-4H2,1-2H3/b5-4-,14-11-,17-12+;;
InChIKeyZIWMMCCNZVMISY-XGVIMHRCSA-N
MW470.75 g/mol
LogP6.65
Rot. Bonds11

About butane;(1E,3Z,6Z)-2-[2-cyclopropyl-1-(2-methylcyclobut-2-en-1-yl)imidazol-4-yl]-4-methylocta-1,3,6-trien-1-amine;4-(methylamino)butan-1-ol

butane;(1E,3Z,6Z)-2-[2-cyclopropyl-1-(2-methylcyclobut-2-en-1-yl)imidazol-4-yl]-4-methylocta-1,3,6-trien-1-amine;4-(methylamino)butan-1-ol (PubChem CID 142372478) has the molecular formula C29H50N4O and a molecular weight of 470.75 g/mol. Its IUPAC name is butane;(1E,3Z,6Z)-2-[2-cyclopropyl-1-(2-methylcyclobut-2-en-1-yl)imidazol-4-yl]-4-methylocta-1,3,6-trien-1-amine;4-(methylamino)butan-1-ol.

Molecular Properties

Compound Namebutane;(1E,3Z,6Z)-2-[2-cyclopropyl-1-(2-methylcyclobut-2-en-1-yl)imidazol-4-yl]-4-methylocta-1,3,6-trien-1-amine;4-(methylamino)butan-1-ol
PubChem CID142372478
Molecular FormulaC29H50N4O
Molecular Weight470.75 g/mol
Exact Mass470.40
IUPAC Namebutane;(1E,3Z,6Z)-2-[2-cyclopropyl-1-(2-methylcyclobut-2-en-1-yl)imidazol-4-yl]-4-methylocta-1,3,6-trien-1-amine;4-(methylamino)butan-1-ol
SMILESC/C=C\C/C(C)=C\C(=C/N)c1cn(C2CC=C2C)c(C2CC2)n1.CCCC.CNCCCCO
InChIInChI=1S/C20H27N3.C5H13NO.C4H10/c1-4-5-6-14(2)11-17(12-21)18-13-23(19-10-7-15(19)3)20(22-18)16-8-9-16;1-6-4-2-3-5-7;1-3-4-2/h4-5,7,11-13,16,19H,6,8-10,21H2,1-3H3;6-7H,2-5H2,1H3;3-4H2,1-2H3/b5-4-,14-11-,17-12+;;
InChIKeyZIWMMCCNZVMISY-XGVIMHRCSA-N
XLogP6.65
TPSA76.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.75
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butane;(1E,3Z,6Z)-2-[2-cyclopropyl-1-(2-methylcyclobut-2-en-1-yl)imidazol-4-yl]-4-methylocta-1,3,6-trien-1-amine;4-(methylamino)butan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of butane;(1E,3Z,6Z)-2-[2-cyclopropyl-1-(2-methylcyclobut-2-en-1-yl)imidazol-4-yl]-4-methylocta-1,3,6-trien-1-amine;4-(methylamino)butan-1-ol?
The IUPAC name of butane;(1E,3Z,6Z)-2-[2-cyclopropyl-1-(2-methylcyclobut-2-en-1-yl)imidazol-4-yl]-4-methylocta-1,3,6-trien-1-amine;4-(methylamino)butan-1-ol (CID 142372478) is butane;(1E,3Z,6Z)-2-[2-cyclopropyl-1-(2-methylcyclobut-2-en-1-yl)imidazol-4-yl]-4-methylocta-1,3,6-trien-1-amine;4-(methylamino)butan-1-ol.
What is the SMILES notation for butane;(1E,3Z,6Z)-2-[2-cyclopropyl-1-(2-methylcyclobut-2-en-1-yl)imidazol-4-yl]-4-methylocta-1,3,6-trien-1-amine;4-(methylamino)butan-1-ol?
The canonical SMILES for butane;(1E,3Z,6Z)-2-[2-cyclopropyl-1-(2-methylcyclobut-2-en-1-yl)imidazol-4-yl]-4-methylocta-1,3,6-trien-1-amine;4-(methylamino)butan-1-ol is C/C=C\C/C(C)=C\C(=C/N)c1cn(C2CC=C2C)c(C2CC2)n1.CCCC.CNCCCCO.
What is the InChIKey of butane;(1E,3Z,6Z)-2-[2-cyclopropyl-1-(2-methylcyclobut-2-en-1-yl)imidazol-4-yl]-4-methylocta-1,3,6-trien-1-amine;4-(methylamino)butan-1-ol?
The InChIKey is ZIWMMCCNZVMISY-XGVIMHRCSA-N. The full InChI is InChI=1S/C20H27N3.C5H13NO.C4H10/c1-4-5-6-14(2)11-17(12-21)18-13-23(19-10-7-15(19)3)20(22-18)16-8-9-16;1-6-4-2-3-5-7;1-3-4-2/h4-5,7,11-13,16,19H,6,8-10,21H2,1-3H3;6-7H,2-5H2,1H3;3-4H2,1-2H3/b5-4-,14-11-,17-12+;;.
What are the key properties of butane;(1E,3Z,6Z)-2-[2-cyclopropyl-1-(2-methylcyclobut-2-en-1-yl)imidazol-4-yl]-4-methylocta-1,3,6-trien-1-amine;4-(methylamino)butan-1-ol?
butane;(1E,3Z,6Z)-2-[2-cyclopropyl-1-(2-methylcyclobut-2-en-1-yl)imidazol-4-yl]-4-methylocta-1,3,6-trien-1-amine;4-(methylamino)butan-1-ol has a molecular weight of 470.75 g/mol, XLogP of 6.65, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(1E,3Z,6Z)-2-[2-cyclopropyl-1-(2-methylcyclobut-2-en-1-yl)imidazol-4-yl]-4-methylocta-1,3,6-trien-1-amine;4-(methylamino)butan-1-ol is sourced from PubChem (CID 142372478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).