ethane;N-[[4-[(2S)-hexan-2-yl]-7-methylcyclohepta-1,4,6-trien-1-yl]methyl]-2-methyl-3-(methyliminomethyl)hept-2-en-4-amine

C27H48N2 — CID 145336903

IUPACethane;N-[[4-[(2S)-hexan-2-yl]-7-methylcyclohepta-1,4,6-trien-1-yl]methyl]-2-methyl-3-(methyliminomethyl)hept-2-en-4-amine
SMILESCC.CCCC[C@H](C)C1=CC=C(C)C(CNC(CCC)C(/C=N/C)=C(C)C)=CC1
InChIInChI=1S/C25H42N2.C2H6/c1-8-10-12-20(5)22-14-13-21(6)23(16-15-22)17-27-25(11-9-2)24(18-26-7)19(3)4;1-2/h13-14,16,18,20,25,27H,8-12,15,17H2,1-7H3;1-2H3/b26-18+;/t20-,25?;/m0./s1
InChIKeyLZLNCMSJZWQFBI-XABDNBGOSA-N
MW400.70 g/mol
LogP7.84
Rot. Bonds11

About ethane;N-[[4-[(2S)-hexan-2-yl]-7-methylcyclohepta-1,4,6-trien-1-yl]methyl]-2-methyl-3-(methyliminomethyl)hept-2-en-4-amine

ethane;N-[[4-[(2S)-hexan-2-yl]-7-methylcyclohepta-1,4,6-trien-1-yl]methyl]-2-methyl-3-(methyliminomethyl)hept-2-en-4-amine (PubChem CID 145336903) has the molecular formula C27H48N2 and a molecular weight of 400.70 g/mol. Its IUPAC name is ethane;N-[[4-[(2S)-hexan-2-yl]-7-methylcyclohepta-1,4,6-trien-1-yl]methyl]-2-methyl-3-(methyliminomethyl)hept-2-en-4-amine.

Molecular Properties

Compound Nameethane;N-[[4-[(2S)-hexan-2-yl]-7-methylcyclohepta-1,4,6-trien-1-yl]methyl]-2-methyl-3-(methyliminomethyl)hept-2-en-4-amine
PubChem CID145336903
Molecular FormulaC27H48N2
Molecular Weight400.70 g/mol
Exact Mass400.38
IUPAC Nameethane;N-[[4-[(2S)-hexan-2-yl]-7-methylcyclohepta-1,4,6-trien-1-yl]methyl]-2-methyl-3-(methyliminomethyl)hept-2-en-4-amine
SMILESCC.CCCC[C@H](C)C1=CC=C(C)C(CNC(CCC)C(/C=N/C)=C(C)C)=CC1
InChIInChI=1S/C25H42N2.C2H6/c1-8-10-12-20(5)22-14-13-21(6)23(16-15-22)17-27-25(11-9-2)24(18-26-7)19(3)4;1-2/h13-14,16,18,20,25,27H,8-12,15,17H2,1-7H3;1-2H3/b26-18+;/t20-,25?;/m0./s1
InChIKeyLZLNCMSJZWQFBI-XABDNBGOSA-N
XLogP7.84
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.70
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;N-[[4-[(2S)-hexan-2-yl]-7-methylcyclohepta-1,4,6-trien-1-yl]methyl]-2-methyl-3-(methyliminomethyl)hept-2-en-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[[4-[(2S)-hexan-2-yl]-7-methylcyclohepta-1,4,6-trien-1-yl]methyl]-2-methyl-3-(methyliminomethyl)hept-2-en-4-amine?
The IUPAC name of ethane;N-[[4-[(2S)-hexan-2-yl]-7-methylcyclohepta-1,4,6-trien-1-yl]methyl]-2-methyl-3-(methyliminomethyl)hept-2-en-4-amine (CID 145336903) is ethane;N-[[4-[(2S)-hexan-2-yl]-7-methylcyclohepta-1,4,6-trien-1-yl]methyl]-2-methyl-3-(methyliminomethyl)hept-2-en-4-amine.
What is the SMILES notation for ethane;N-[[4-[(2S)-hexan-2-yl]-7-methylcyclohepta-1,4,6-trien-1-yl]methyl]-2-methyl-3-(methyliminomethyl)hept-2-en-4-amine?
The canonical SMILES for ethane;N-[[4-[(2S)-hexan-2-yl]-7-methylcyclohepta-1,4,6-trien-1-yl]methyl]-2-methyl-3-(methyliminomethyl)hept-2-en-4-amine is CC.CCCC[C@H](C)C1=CC=C(C)C(CNC(CCC)C(/C=N/C)=C(C)C)=CC1.
What is the InChIKey of ethane;N-[[4-[(2S)-hexan-2-yl]-7-methylcyclohepta-1,4,6-trien-1-yl]methyl]-2-methyl-3-(methyliminomethyl)hept-2-en-4-amine?
The InChIKey is LZLNCMSJZWQFBI-XABDNBGOSA-N. The full InChI is InChI=1S/C25H42N2.C2H6/c1-8-10-12-20(5)22-14-13-21(6)23(16-15-22)17-27-25(11-9-2)24(18-26-7)19(3)4;1-2/h13-14,16,18,20,25,27H,8-12,15,17H2,1-7H3;1-2H3/b26-18+;/t20-,25?;/m0./s1.
What are the key properties of ethane;N-[[4-[(2S)-hexan-2-yl]-7-methylcyclohepta-1,4,6-trien-1-yl]methyl]-2-methyl-3-(methyliminomethyl)hept-2-en-4-amine?
ethane;N-[[4-[(2S)-hexan-2-yl]-7-methylcyclohepta-1,4,6-trien-1-yl]methyl]-2-methyl-3-(methyliminomethyl)hept-2-en-4-amine has a molecular weight of 400.70 g/mol, XLogP of 7.84, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[[4-[(2S)-hexan-2-yl]-7-methylcyclohepta-1,4,6-trien-1-yl]methyl]-2-methyl-3-(methyliminomethyl)hept-2-en-4-amine is sourced from PubChem (CID 145336903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).