N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide;ethane;2-methylprop-1-ene

C48H73N5O — CID 143347038

IUPACN-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide;ethane;2-methylprop-1-ene
SMILESC=C(C)C.C=C1/C=C(C(=C)NC(=O)CC)\C=C/C(=C)C(NC(=C)/C(C)=C/C(=N/C(=C)C)C(=C)NCC2C=CC(C)=C(NC(=C)CC)C=C2)CC1.CC.CC
InChIInChI=1S/C40H53N5O.C4H8.2C2H6/c1-13-31(9)43-37-22-19-35(18-16-28(37)6)25-41-34(12)39(42-26(3)4)24-30(8)32(10)44-38-21-15-27(5)23-36(20-17-29(38)7)33(11)45-40(46)14-2;1-4(2)3;2*1-2/h16-20,22-24,35,38,41,43-44H,3,5,7,9-15,21,25H2,1-2,4,6,8H3,(H,45,46);1H2,2-3H3;2*1-2H3/b20-17-,30-24+,36-23+,42-39-;;;
InChIKeyQYSDEJVPKLMWBT-NKMOLFMDSA-N
MW736.15 g/mol
LogP12.08
Rot. Bonds15

About N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide;ethane;2-methylprop-1-ene

N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide;ethane;2-methylprop-1-ene (PubChem CID 143347038) has the molecular formula C48H73N5O and a molecular weight of 736.15 g/mol. Its IUPAC name is N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide;ethane;2-methylprop-1-ene.

Molecular Properties

Compound NameN-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide;ethane;2-methylprop-1-ene
PubChem CID143347038
Molecular FormulaC48H73N5O
Molecular Weight736.15 g/mol
Exact Mass735.58
IUPAC NameN-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide;ethane;2-methylprop-1-ene
SMILESC=C(C)C.C=C1/C=C(C(=C)NC(=O)CC)\C=C/C(=C)C(NC(=C)/C(C)=C/C(=N/C(=C)C)C(=C)NCC2C=CC(C)=C(NC(=C)CC)C=C2)CC1.CC.CC
InChIInChI=1S/C40H53N5O.C4H8.2C2H6/c1-13-31(9)43-37-22-19-35(18-16-28(37)6)25-41-34(12)39(42-26(3)4)24-30(8)32(10)44-38-21-15-27(5)23-36(20-17-29(38)7)33(11)45-40(46)14-2;1-4(2)3;2*1-2/h16-20,22-24,35,38,41,43-44H,3,5,7,9-15,21,25H2,1-2,4,6,8H3,(H,45,46);1H2,2-3H3;2*1-2H3/b20-17-,30-24+,36-23+,42-39-;;;
InChIKeyQYSDEJVPKLMWBT-NKMOLFMDSA-N
XLogP12.08
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.15
LogP ≤ 512.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide;ethane;2-methylprop-1-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide;ethane;2-methylprop-1-ene?
The IUPAC name of N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide;ethane;2-methylprop-1-ene (CID 143347038) is N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide;ethane;2-methylprop-1-ene.
What is the SMILES notation for N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide;ethane;2-methylprop-1-ene?
The canonical SMILES for N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide;ethane;2-methylprop-1-ene is C=C(C)C.C=C1/C=C(C(=C)NC(=O)CC)\C=C/C(=C)C(NC(=C)/C(C)=C/C(=N/C(=C)C)C(=C)NCC2C=CC(C)=C(NC(=C)CC)C=C2)CC1.CC.CC.
What is the InChIKey of N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide;ethane;2-methylprop-1-ene?
The InChIKey is QYSDEJVPKLMWBT-NKMOLFMDSA-N. The full InChI is InChI=1S/C40H53N5O.C4H8.2C2H6/c1-13-31(9)43-37-22-19-35(18-16-28(37)6)25-41-34(12)39(42-26(3)4)24-30(8)32(10)44-38-21-15-27(5)23-36(20-17-29(38)7)33(11)45-40(46)14-2;1-4(2)3;2*1-2/h16-20,22-24,35,38,41,43-44H,3,5,7,9-15,21,25H2,1-2,4,6,8H3,(H,45,46);1H2,2-3H3;2*1-2H3/b20-17-,30-24+,36-23+,42-39-;;;.
What are the key properties of N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide;ethane;2-methylprop-1-ene?
N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide;ethane;2-methylprop-1-ene has a molecular weight of 736.15 g/mol, XLogP of 12.08, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide;ethane;2-methylprop-1-ene is sourced from PubChem (CID 143347038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).