acetylene;butane;N-(2,6-dimethylphenyl)ethanimine;ethane;formaldehyde;1-methylnaphthalene

C34H53NO — CID 143996006

IUPACacetylene;butane;N-(2,6-dimethylphenyl)ethanimine;ethane;formaldehyde;1-methylnaphthalene
SMILESC#C.C/C=N/c1c(C)cccc1C.C=O.CC.CCCC.CCCC.Cc1cccc2ccccc12
InChIInChI=1S/C11H10.C10H13N.2C4H10.C2H6.C2H2.CH2O/c1-9-5-4-7-10-6-2-3-8-11(9)10;1-4-11-10-8(2)6-5-7-9(10)3;2*1-3-4-2;3*1-2/h2-8H,1H3;4-7H,1-3H3;2*3-4H2,1-2H3;1-2H3;1-2H;1H2/b;11-4+;;;;;
InChIKeyWNFXXIZXNHTUMI-RTRDNVJFSA-N
MW491.80 g/mol
LogP10.88
Rot. Bonds3

About acetylene;butane;N-(2,6-dimethylphenyl)ethanimine;ethane;formaldehyde;1-methylnaphthalene

acetylene;butane;N-(2,6-dimethylphenyl)ethanimine;ethane;formaldehyde;1-methylnaphthalene (PubChem CID 143996006) has the molecular formula C34H53NO and a molecular weight of 491.80 g/mol. Its IUPAC name is acetylene;butane;N-(2,6-dimethylphenyl)ethanimine;ethane;formaldehyde;1-methylnaphthalene.

Molecular Properties

Compound Nameacetylene;butane;N-(2,6-dimethylphenyl)ethanimine;ethane;formaldehyde;1-methylnaphthalene
PubChem CID143996006
Molecular FormulaC34H53NO
Molecular Weight491.80 g/mol
Exact Mass491.41
IUPAC Nameacetylene;butane;N-(2,6-dimethylphenyl)ethanimine;ethane;formaldehyde;1-methylnaphthalene
SMILESC#C.C/C=N/c1c(C)cccc1C.C=O.CC.CCCC.CCCC.Cc1cccc2ccccc12
InChIInChI=1S/C11H10.C10H13N.2C4H10.C2H6.C2H2.CH2O/c1-9-5-4-7-10-6-2-3-8-11(9)10;1-4-11-10-8(2)6-5-7-9(10)3;2*1-3-4-2;3*1-2/h2-8H,1H3;4-7H,1-3H3;2*3-4H2,1-2H3;1-2H3;1-2H;1H2/b;11-4+;;;;;
InChIKeyWNFXXIZXNHTUMI-RTRDNVJFSA-N
XLogP10.88
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.80
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butane;N-(2,6-dimethylphenyl)ethanimine;ethane;formaldehyde;1,4-xylene
CID 143995996
acetylene;N-(2,6-dimethylphenyl)ethanimine
CID 142169551
acetylene;ethane;1-methylnaphthalene
CID 167495690
N-(2,6-dimethylphenyl)ethanimine
CID 10993945
carbanide;ethane;bis(1-methylnaphthalene);bis(yttrium)
CID 158669660
ethane;1-methylnaphthalene;toluene
CID 91013579
carbonic acid;1-methylnaphthalene
CID 66808059
ethane;methane;bis(1-methylnaphthalene);propane;toluene
CID 160954543
N-(2,6-diethylphenyl)ethanimine;ethane
CID 177158667
butan-1-amine;1-methylnaphthalene
CID 143588906
1-methylnaphthalene;stilbene
CID 173370087
butane;chrysene;ethane
CID 143984277

Frequently Asked Questions

What is the IUPAC name of acetylene;butane;N-(2,6-dimethylphenyl)ethanimine;ethane;formaldehyde;1-methylnaphthalene?
The IUPAC name of acetylene;butane;N-(2,6-dimethylphenyl)ethanimine;ethane;formaldehyde;1-methylnaphthalene (CID 143996006) is acetylene;butane;N-(2,6-dimethylphenyl)ethanimine;ethane;formaldehyde;1-methylnaphthalene.
What is the SMILES notation for acetylene;butane;N-(2,6-dimethylphenyl)ethanimine;ethane;formaldehyde;1-methylnaphthalene?
The canonical SMILES for acetylene;butane;N-(2,6-dimethylphenyl)ethanimine;ethane;formaldehyde;1-methylnaphthalene is C#C.C/C=N/c1c(C)cccc1C.C=O.CC.CCCC.CCCC.Cc1cccc2ccccc12.
What is the InChIKey of acetylene;butane;N-(2,6-dimethylphenyl)ethanimine;ethane;formaldehyde;1-methylnaphthalene?
The InChIKey is WNFXXIZXNHTUMI-RTRDNVJFSA-N. The full InChI is InChI=1S/C11H10.C10H13N.2C4H10.C2H6.C2H2.CH2O/c1-9-5-4-7-10-6-2-3-8-11(9)10;1-4-11-10-8(2)6-5-7-9(10)3;2*1-3-4-2;3*1-2/h2-8H,1H3;4-7H,1-3H3;2*3-4H2,1-2H3;1-2H3;1-2H;1H2/b;11-4+;;;;;.
What are the key properties of acetylene;butane;N-(2,6-dimethylphenyl)ethanimine;ethane;formaldehyde;1-methylnaphthalene?
acetylene;butane;N-(2,6-dimethylphenyl)ethanimine;ethane;formaldehyde;1-methylnaphthalene has a molecular weight of 491.80 g/mol, XLogP of 10.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;butane;N-(2,6-dimethylphenyl)ethanimine;ethane;formaldehyde;1-methylnaphthalene is sourced from PubChem (CID 143996006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).