ethane;1-ethenyl-3-methylbenzene;methane;1-[6-(3-methylphenyl)hexan-2-yl]naphthalene;3-(3-methylphenyl)-N-(1-naphthalen-1-ylethyl)propan-1-imine;3-(3-methylphenyl)propanal;1-naphthalen-1-ylethanamine

C79H94N2O — CID 159052820

IUPACethane;1-ethenyl-3-methylbenzene;methane;1-[6-(3-methylphenyl)hexan-2-yl]naphthalene;3-(3-methylphenyl)-N-(1-naphthalen-1-ylethyl)propan-1-imine;3-(3-methylphenyl)propanal;1-naphthalen-1-ylethanamine
SMILESC.C=Cc1cccc(C)c1.CC.CC(N)c1cccc2ccccc12.Cc1cccc(CC/C=N/C(C)c2cccc3ccccc23)c1.Cc1cccc(CCC=O)c1.Cc1cccc(CCCCC(C)c2cccc3ccccc23)c1
InChIInChI=1S/C23H26.C22H23N.C12H13N.C10H12O.C9H10.C2H6.CH4/c1-18-9-7-12-20(17-18)11-4-3-10-19(2)22-16-8-14-21-13-5-6-15-23(21)22;1-17-8-5-9-19(16-17)10-7-15-23-18(2)21-14-6-12-20-11-3-4-13-22(20)21;1-9(13)11-8-4-6-10-5-2-3-7-12(10)11;1-9-4-2-5-10(8-9)6-3-7-11;1-3-9-6-4-5-8(2)7-9;1-2;/h5-9,12-17,19H,3-4,10-11H2,1-2H3;3-6,8-9,11-16,18H,7,10H2,1-2H3;2-9H,13H2,1H3;2,4-5,7-8H,3,6H2,1H3;3-7H,1H2,2H3;1-2H3;1H4/b;23-15+;;;;;
InChIKeyJXMDYTALAFHTAE-HVEOCYMWSA-N
MW1087.63 g/mol
LogP21.86
Rot. Bonds16

About ethane;1-ethenyl-3-methylbenzene;methane;1-[6-(3-methylphenyl)hexan-2-yl]naphthalene;3-(3-methylphenyl)-N-(1-naphthalen-1-ylethyl)propan-1-imine;3-(3-methylphenyl)propanal;1-naphthalen-1-ylethanamine

ethane;1-ethenyl-3-methylbenzene;methane;1-[6-(3-methylphenyl)hexan-2-yl]naphthalene;3-(3-methylphenyl)-N-(1-naphthalen-1-ylethyl)propan-1-imine;3-(3-methylphenyl)propanal;1-naphthalen-1-ylethanamine (PubChem CID 159052820) has the molecular formula C79H94N2O and a molecular weight of 1087.63 g/mol. Its IUPAC name is ethane;1-ethenyl-3-methylbenzene;methane;1-[6-(3-methylphenyl)hexan-2-yl]naphthalene;3-(3-methylphenyl)-N-(1-naphthalen-1-ylethyl)propan-1-imine;3-(3-methylphenyl)propanal;1-naphthalen-1-ylethanamine.

Molecular Properties

Compound Nameethane;1-ethenyl-3-methylbenzene;methane;1-[6-(3-methylphenyl)hexan-2-yl]naphthalene;3-(3-methylphenyl)-N-(1-naphthalen-1-ylethyl)propan-1-imine;3-(3-methylphenyl)propanal;1-naphthalen-1-ylethanamine
PubChem CID159052820
Molecular FormulaC79H94N2O
Molecular Weight1087.63 g/mol
Exact Mass1086.74
IUPAC Nameethane;1-ethenyl-3-methylbenzene;methane;1-[6-(3-methylphenyl)hexan-2-yl]naphthalene;3-(3-methylphenyl)-N-(1-naphthalen-1-ylethyl)propan-1-imine;3-(3-methylphenyl)propanal;1-naphthalen-1-ylethanamine
SMILESC.C=Cc1cccc(C)c1.CC.CC(N)c1cccc2ccccc12.Cc1cccc(CC/C=N/C(C)c2cccc3ccccc23)c1.Cc1cccc(CCC=O)c1.Cc1cccc(CCCCC(C)c2cccc3ccccc23)c1
InChIInChI=1S/C23H26.C22H23N.C12H13N.C10H12O.C9H10.C2H6.CH4/c1-18-9-7-12-20(17-18)11-4-3-10-19(2)22-16-8-14-21-13-5-6-15-23(21)22;1-17-8-5-9-19(16-17)10-7-15-23-18(2)21-14-6-12-20-11-3-4-13-22(20)21;1-9(13)11-8-4-6-10-5-2-3-7-12(10)11;1-9-4-2-5-10(8-9)6-3-7-11;1-3-9-6-4-5-8(2)7-9;1-2;/h5-9,12-17,19H,3-4,10-11H2,1-2H3;3-6,8-9,11-16,18H,7,10H2,1-2H3;2-9H,13H2,1H3;2,4-5,7-8H,3,6H2,1H3;3-7H,1H2,2H3;1-2H3;1H4/b;23-15+;;;;;
InChIKeyJXMDYTALAFHTAE-HVEOCYMWSA-N
XLogP21.86
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.63
LogP ≤ 521.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethenyl-3-methylbenzene;methane;1-[6-(3-methylphenyl)hexan-2-yl]naphthalene;3-(3-methylphenyl)-N-(1-naphthalen-1-ylethyl)propan-1-imine;3-(3-methylphenyl)propanal;1-naphthalen-1-ylethanamine?
The IUPAC name of ethane;1-ethenyl-3-methylbenzene;methane;1-[6-(3-methylphenyl)hexan-2-yl]naphthalene;3-(3-methylphenyl)-N-(1-naphthalen-1-ylethyl)propan-1-imine;3-(3-methylphenyl)propanal;1-naphthalen-1-ylethanamine (CID 159052820) is ethane;1-ethenyl-3-methylbenzene;methane;1-[6-(3-methylphenyl)hexan-2-yl]naphthalene;3-(3-methylphenyl)-N-(1-naphthalen-1-ylethyl)propan-1-imine;3-(3-methylphenyl)propanal;1-naphthalen-1-ylethanamine.
What is the SMILES notation for ethane;1-ethenyl-3-methylbenzene;methane;1-[6-(3-methylphenyl)hexan-2-yl]naphthalene;3-(3-methylphenyl)-N-(1-naphthalen-1-ylethyl)propan-1-imine;3-(3-methylphenyl)propanal;1-naphthalen-1-ylethanamine?
The canonical SMILES for ethane;1-ethenyl-3-methylbenzene;methane;1-[6-(3-methylphenyl)hexan-2-yl]naphthalene;3-(3-methylphenyl)-N-(1-naphthalen-1-ylethyl)propan-1-imine;3-(3-methylphenyl)propanal;1-naphthalen-1-ylethanamine is C.C=Cc1cccc(C)c1.CC.CC(N)c1cccc2ccccc12.Cc1cccc(CC/C=N/C(C)c2cccc3ccccc23)c1.Cc1cccc(CCC=O)c1.Cc1cccc(CCCCC(C)c2cccc3ccccc23)c1.
What is the InChIKey of ethane;1-ethenyl-3-methylbenzene;methane;1-[6-(3-methylphenyl)hexan-2-yl]naphthalene;3-(3-methylphenyl)-N-(1-naphthalen-1-ylethyl)propan-1-imine;3-(3-methylphenyl)propanal;1-naphthalen-1-ylethanamine?
The InChIKey is JXMDYTALAFHTAE-HVEOCYMWSA-N. The full InChI is InChI=1S/C23H26.C22H23N.C12H13N.C10H12O.C9H10.C2H6.CH4/c1-18-9-7-12-20(17-18)11-4-3-10-19(2)22-16-8-14-21-13-5-6-15-23(21)22;1-17-8-5-9-19(16-17)10-7-15-23-18(2)21-14-6-12-20-11-3-4-13-22(20)21;1-9(13)11-8-4-6-10-5-2-3-7-12(10)11;1-9-4-2-5-10(8-9)6-3-7-11;1-3-9-6-4-5-8(2)7-9;1-2;/h5-9,12-17,19H,3-4,10-11H2,1-2H3;3-6,8-9,11-16,18H,7,10H2,1-2H3;2-9H,13H2,1H3;2,4-5,7-8H,3,6H2,1H3;3-7H,1H2,2H3;1-2H3;1H4/b;23-15+;;;;;.
What are the key properties of ethane;1-ethenyl-3-methylbenzene;methane;1-[6-(3-methylphenyl)hexan-2-yl]naphthalene;3-(3-methylphenyl)-N-(1-naphthalen-1-ylethyl)propan-1-imine;3-(3-methylphenyl)propanal;1-naphthalen-1-ylethanamine?
ethane;1-ethenyl-3-methylbenzene;methane;1-[6-(3-methylphenyl)hexan-2-yl]naphthalene;3-(3-methylphenyl)-N-(1-naphthalen-1-ylethyl)propan-1-imine;3-(3-methylphenyl)propanal;1-naphthalen-1-ylethanamine has a molecular weight of 1087.63 g/mol, XLogP of 21.86, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethenyl-3-methylbenzene;methane;1-[6-(3-methylphenyl)hexan-2-yl]naphthalene;3-(3-methylphenyl)-N-(1-naphthalen-1-ylethyl)propan-1-imine;3-(3-methylphenyl)propanal;1-naphthalen-1-ylethanamine is sourced from PubChem (CID 159052820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).