5,5-dimethyl-3-methylidene-N-(2-methylprop-2-enyl)cyclohexen-1-amine;ethane;1-methyl-4-nonylcyclohexa-1,3-diene

C33H61N — CID 170763940

IUPAC5,5-dimethyl-3-methylidene-N-(2-methylprop-2-enyl)cyclohexen-1-amine;ethane;1-methyl-4-nonylcyclohexa-1,3-diene
SMILESC=C(C)CNC1=CC(=C)CC(C)(C)C1.CC.CC.CCCCCCCCCC1=CC=C(C)CC1
InChIInChI=1S/C16H28.C13H21N.2C2H6/c1-3-4-5-6-7-8-9-10-16-13-11-15(2)12-14-16;1-10(2)9-14-12-6-11(3)7-13(4,5)8-12;2*1-2/h11,13H,3-10,12,14H2,1-2H3;6,14H,1,3,7-9H2,2,4-5H3;2*1-2H3
InChIKeyTWCKHACELVPUIX-UHFFFAOYSA-N
MW471.86 g/mol
LogP11.26
Rot. Bonds11

About 5,5-dimethyl-3-methylidene-N-(2-methylprop-2-enyl)cyclohexen-1-amine;ethane;1-methyl-4-nonylcyclohexa-1,3-diene

5,5-dimethyl-3-methylidene-N-(2-methylprop-2-enyl)cyclohexen-1-amine;ethane;1-methyl-4-nonylcyclohexa-1,3-diene (PubChem CID 170763940) has the molecular formula C33H61N and a molecular weight of 471.86 g/mol. Its IUPAC name is 5,5-dimethyl-3-methylidene-N-(2-methylprop-2-enyl)cyclohexen-1-amine;ethane;1-methyl-4-nonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5,5-dimethyl-3-methylidene-N-(2-methylprop-2-enyl)cyclohexen-1-amine;ethane;1-methyl-4-nonylcyclohexa-1,3-diene
PubChem CID170763940
Molecular FormulaC33H61N
Molecular Weight471.86 g/mol
Exact Mass471.48
IUPAC Name5,5-dimethyl-3-methylidene-N-(2-methylprop-2-enyl)cyclohexen-1-amine;ethane;1-methyl-4-nonylcyclohexa-1,3-diene
SMILESC=C(C)CNC1=CC(=C)CC(C)(C)C1.CC.CC.CCCCCCCCCC1=CC=C(C)CC1
InChIInChI=1S/C16H28.C13H21N.2C2H6/c1-3-4-5-6-7-8-9-10-16-13-11-15(2)12-14-16;1-10(2)9-14-12-6-11(3)7-13(4,5)8-12;2*1-2/h11,13H,3-10,12,14H2,1-2H3;6,14H,1,3,7-9H2,2,4-5H3;2*1-2H3
InChIKeyTWCKHACELVPUIX-UHFFFAOYSA-N
XLogP11.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.86
LogP ≤ 511.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-methylidene-N-(2-methylprop-2-enyl)cyclohexen-1-amine;ethane;1-methyl-4-nonylcyclohexa-1,3-diene?
The IUPAC name of 5,5-dimethyl-3-methylidene-N-(2-methylprop-2-enyl)cyclohexen-1-amine;ethane;1-methyl-4-nonylcyclohexa-1,3-diene (CID 170763940) is 5,5-dimethyl-3-methylidene-N-(2-methylprop-2-enyl)cyclohexen-1-amine;ethane;1-methyl-4-nonylcyclohexa-1,3-diene.
What is the SMILES notation for 5,5-dimethyl-3-methylidene-N-(2-methylprop-2-enyl)cyclohexen-1-amine;ethane;1-methyl-4-nonylcyclohexa-1,3-diene?
The canonical SMILES for 5,5-dimethyl-3-methylidene-N-(2-methylprop-2-enyl)cyclohexen-1-amine;ethane;1-methyl-4-nonylcyclohexa-1,3-diene is C=C(C)CNC1=CC(=C)CC(C)(C)C1.CC.CC.CCCCCCCCCC1=CC=C(C)CC1.
What is the InChIKey of 5,5-dimethyl-3-methylidene-N-(2-methylprop-2-enyl)cyclohexen-1-amine;ethane;1-methyl-4-nonylcyclohexa-1,3-diene?
The InChIKey is TWCKHACELVPUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28.C13H21N.2C2H6/c1-3-4-5-6-7-8-9-10-16-13-11-15(2)12-14-16;1-10(2)9-14-12-6-11(3)7-13(4,5)8-12;2*1-2/h11,13H,3-10,12,14H2,1-2H3;6,14H,1,3,7-9H2,2,4-5H3;2*1-2H3.
What are the key properties of 5,5-dimethyl-3-methylidene-N-(2-methylprop-2-enyl)cyclohexen-1-amine;ethane;1-methyl-4-nonylcyclohexa-1,3-diene?
5,5-dimethyl-3-methylidene-N-(2-methylprop-2-enyl)cyclohexen-1-amine;ethane;1-methyl-4-nonylcyclohexa-1,3-diene has a molecular weight of 471.86 g/mol, XLogP of 11.26, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-methylidene-N-(2-methylprop-2-enyl)cyclohexen-1-amine;ethane;1-methyl-4-nonylcyclohexa-1,3-diene is sourced from PubChem (CID 170763940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).