(1-tert-butyl-4-ethyl-4-methyl-2,3-dihydropyridin-5-yl)-[4-[1-(4-tert-butyl-5,8,8-trimethylcycloocten-1-yl)ethenyl]-6-methylcyclohexa-2,4-dien-1-yl]methanimine

C37H60N2 — CID 123244153

IUPAC(1-tert-butyl-4-ethyl-4-methyl-2,3-dihydropyridin-5-yl)-[4-[1-(4-tert-butyl-5,8,8-trimethylcycloocten-1-yl)ethenyl]-6-methylcyclohexa-2,4-dien-1-yl]methanimine
SMILES[H]/N=C(\C1=CN(C(C)(C)C)CCC1(C)CC)C1C=CC(C(=C)C2=CCC(C(C)(C)C)C(C)CCC2(C)C)=CC1C
InChIInChI=1S/C37H60N2/c1-14-37(13)21-22-39(35(8,9)10)24-32(37)33(38)29-16-15-28(23-26(29)3)27(4)31-18-17-30(34(5,6)7)25(2)19-20-36(31,11)12/h15-16,18,23-26,29-30,38H,4,14,17,19-22H2,1-3,5-13H3/b31-18?,38-33-
InChIKeyYGPXGHUWWNQGLU-WNLQXORPSA-N
MW532.90 g/mol
LogP10.55
Rot. Bonds5

About (1-tert-butyl-4-ethyl-4-methyl-2,3-dihydropyridin-5-yl)-[4-[1-(4-tert-butyl-5,8,8-trimethylcycloocten-1-yl)ethenyl]-6-methylcyclohexa-2,4-dien-1-yl]methanimine

(1-tert-butyl-4-ethyl-4-methyl-2,3-dihydropyridin-5-yl)-[4-[1-(4-tert-butyl-5,8,8-trimethylcycloocten-1-yl)ethenyl]-6-methylcyclohexa-2,4-dien-1-yl]methanimine (PubChem CID 123244153) has the molecular formula C37H60N2 and a molecular weight of 532.90 g/mol. Its IUPAC name is (1-tert-butyl-4-ethyl-4-methyl-2,3-dihydropyridin-5-yl)-[4-[1-(4-tert-butyl-5,8,8-trimethylcycloocten-1-yl)ethenyl]-6-methylcyclohexa-2,4-dien-1-yl]methanimine.

Molecular Properties

Compound Name(1-tert-butyl-4-ethyl-4-methyl-2,3-dihydropyridin-5-yl)-[4-[1-(4-tert-butyl-5,8,8-trimethylcycloocten-1-yl)ethenyl]-6-methylcyclohexa-2,4-dien-1-yl]methanimine
PubChem CID123244153
Molecular FormulaC37H60N2
Molecular Weight532.90 g/mol
Exact Mass532.48
IUPAC Name(1-tert-butyl-4-ethyl-4-methyl-2,3-dihydropyridin-5-yl)-[4-[1-(4-tert-butyl-5,8,8-trimethylcycloocten-1-yl)ethenyl]-6-methylcyclohexa-2,4-dien-1-yl]methanimine
SMILES[H]/N=C(\C1=CN(C(C)(C)C)CCC1(C)CC)C1C=CC(C(=C)C2=CCC(C(C)(C)C)C(C)CCC2(C)C)=CC1C
InChIInChI=1S/C37H60N2/c1-14-37(13)21-22-39(35(8,9)10)24-32(37)33(38)29-16-15-28(23-26(29)3)27(4)31-18-17-30(34(5,6)7)25(2)19-20-36(31,11)12/h15-16,18,23-26,29-30,38H,4,14,17,19-22H2,1-3,5-13H3/b31-18?,38-33-
InChIKeyYGPXGHUWWNQGLU-WNLQXORPSA-N
XLogP10.55
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.90
LogP ≤ 510.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1-tert-butyl-4-ethyl-4-methyl-2,3-dihydropyridin-5-yl)-[4-[1-(4-tert-butyl-5,8,8-trimethylcycloocten-1-yl)ethenyl]-6-methylcyclohexa-2,4-dien-1-yl]methanimine with MolForge

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Related Compounds

(Z)-N-[2,3-dimethyl-3-(6-methyl-5-propylcyclohepta-1,3,6-trien-1-yl)butan-2-yl]-2-ethylidene-N-methyl-6-[5-[3-(6-methylcyclohex-2-en-1-yl)propyl]cyclooctyl]iminohept-3-en-1-amine
CID 90820810
1-cycloocta-1,4-dien-1-yl-6-(3,4-dimethyl-4H-pyridin-1-yl)-3,4-dimethyl-2-methylidenehexan-1-imine
CID 123574938
(E)-[(2Z)-4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-3-ethyl-2,8,8-trimethyl-6-methylimino-4,7,9,10-tetrahydro-1H-1-benzazocin-5-ylidene]methanamine
CID 137483431

Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-4-ethyl-4-methyl-2,3-dihydropyridin-5-yl)-[4-[1-(4-tert-butyl-5,8,8-trimethylcycloocten-1-yl)ethenyl]-6-methylcyclohexa-2,4-dien-1-yl]methanimine?
The IUPAC name of (1-tert-butyl-4-ethyl-4-methyl-2,3-dihydropyridin-5-yl)-[4-[1-(4-tert-butyl-5,8,8-trimethylcycloocten-1-yl)ethenyl]-6-methylcyclohexa-2,4-dien-1-yl]methanimine (CID 123244153) is (1-tert-butyl-4-ethyl-4-methyl-2,3-dihydropyridin-5-yl)-[4-[1-(4-tert-butyl-5,8,8-trimethylcycloocten-1-yl)ethenyl]-6-methylcyclohexa-2,4-dien-1-yl]methanimine.
What is the SMILES notation for (1-tert-butyl-4-ethyl-4-methyl-2,3-dihydropyridin-5-yl)-[4-[1-(4-tert-butyl-5,8,8-trimethylcycloocten-1-yl)ethenyl]-6-methylcyclohexa-2,4-dien-1-yl]methanimine?
The canonical SMILES for (1-tert-butyl-4-ethyl-4-methyl-2,3-dihydropyridin-5-yl)-[4-[1-(4-tert-butyl-5,8,8-trimethylcycloocten-1-yl)ethenyl]-6-methylcyclohexa-2,4-dien-1-yl]methanimine is [H]/N=C(\C1=CN(C(C)(C)C)CCC1(C)CC)C1C=CC(C(=C)C2=CCC(C(C)(C)C)C(C)CCC2(C)C)=CC1C.
What is the InChIKey of (1-tert-butyl-4-ethyl-4-methyl-2,3-dihydropyridin-5-yl)-[4-[1-(4-tert-butyl-5,8,8-trimethylcycloocten-1-yl)ethenyl]-6-methylcyclohexa-2,4-dien-1-yl]methanimine?
The InChIKey is YGPXGHUWWNQGLU-WNLQXORPSA-N. The full InChI is InChI=1S/C37H60N2/c1-14-37(13)21-22-39(35(8,9)10)24-32(37)33(38)29-16-15-28(23-26(29)3)27(4)31-18-17-30(34(5,6)7)25(2)19-20-36(31,11)12/h15-16,18,23-26,29-30,38H,4,14,17,19-22H2,1-3,5-13H3/b31-18?,38-33-.
What are the key properties of (1-tert-butyl-4-ethyl-4-methyl-2,3-dihydropyridin-5-yl)-[4-[1-(4-tert-butyl-5,8,8-trimethylcycloocten-1-yl)ethenyl]-6-methylcyclohexa-2,4-dien-1-yl]methanimine?
(1-tert-butyl-4-ethyl-4-methyl-2,3-dihydropyridin-5-yl)-[4-[1-(4-tert-butyl-5,8,8-trimethylcycloocten-1-yl)ethenyl]-6-methylcyclohexa-2,4-dien-1-yl]methanimine has a molecular weight of 532.90 g/mol, XLogP of 10.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-4-ethyl-4-methyl-2,3-dihydropyridin-5-yl)-[4-[1-(4-tert-butyl-5,8,8-trimethylcycloocten-1-yl)ethenyl]-6-methylcyclohexa-2,4-dien-1-yl]methanimine is sourced from PubChem (CID 123244153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).