N-[2-(3-ethenyl-3-methylhexyl)-6-ethyl-2,3,7,7-tetramethyloctyl]-2-methyl-2-propan-2-ylcyclopropan-1-amine

C30H59N — CID 123784663

IUPACN-[2-(3-ethenyl-3-methylhexyl)-6-ethyl-2,3,7,7-tetramethyloctyl]-2-methyl-2-propan-2-ylcyclopropan-1-amine
SMILESC=CC(C)(CCC)CCC(C)(CNC1CC1(C)C(C)C)C(C)CCC(CC)C(C)(C)C
InChIInChI=1S/C30H59N/c1-13-18-28(10,15-3)19-20-29(11,22-31-26-21-30(26,12)23(4)5)24(6)16-17-25(14-2)27(7,8)9/h15,23-26,31H,3,13-14,16-22H2,1-2,4-12H3
InChIKeyZJIWUXWQACQCMA-UHFFFAOYSA-N
MW433.81 g/mol
LogP9.28
Rot. Bonds15

About N-[2-(3-ethenyl-3-methylhexyl)-6-ethyl-2,3,7,7-tetramethyloctyl]-2-methyl-2-propan-2-ylcyclopropan-1-amine

N-[2-(3-ethenyl-3-methylhexyl)-6-ethyl-2,3,7,7-tetramethyloctyl]-2-methyl-2-propan-2-ylcyclopropan-1-amine (PubChem CID 123784663) has the molecular formula C30H59N and a molecular weight of 433.81 g/mol. Its IUPAC name is N-[2-(3-ethenyl-3-methylhexyl)-6-ethyl-2,3,7,7-tetramethyloctyl]-2-methyl-2-propan-2-ylcyclopropan-1-amine.

Molecular Properties

Compound NameN-[2-(3-ethenyl-3-methylhexyl)-6-ethyl-2,3,7,7-tetramethyloctyl]-2-methyl-2-propan-2-ylcyclopropan-1-amine
PubChem CID123784663
Molecular FormulaC30H59N
Molecular Weight433.81 g/mol
Exact Mass433.46
IUPAC NameN-[2-(3-ethenyl-3-methylhexyl)-6-ethyl-2,3,7,7-tetramethyloctyl]-2-methyl-2-propan-2-ylcyclopropan-1-amine
SMILESC=CC(C)(CCC)CCC(C)(CNC1CC1(C)C(C)C)C(C)CCC(CC)C(C)(C)C
InChIInChI=1S/C30H59N/c1-13-18-28(10,15-3)19-20-29(11,22-31-26-21-30(26,12)23(4)5)24(6)16-17-25(14-2)27(7,8)9/h15,23-26,31H,3,13-14,16-22H2,1-2,4-12H3
InChIKeyZJIWUXWQACQCMA-UHFFFAOYSA-N
XLogP9.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.81
LogP ≤ 59.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethenyl-3-methylhexyl)-6-ethyl-2,3,7,7-tetramethyloctyl]-2-methyl-2-propan-2-ylcyclopropan-1-amine?
The IUPAC name of N-[2-(3-ethenyl-3-methylhexyl)-6-ethyl-2,3,7,7-tetramethyloctyl]-2-methyl-2-propan-2-ylcyclopropan-1-amine (CID 123784663) is N-[2-(3-ethenyl-3-methylhexyl)-6-ethyl-2,3,7,7-tetramethyloctyl]-2-methyl-2-propan-2-ylcyclopropan-1-amine.
What is the SMILES notation for N-[2-(3-ethenyl-3-methylhexyl)-6-ethyl-2,3,7,7-tetramethyloctyl]-2-methyl-2-propan-2-ylcyclopropan-1-amine?
The canonical SMILES for N-[2-(3-ethenyl-3-methylhexyl)-6-ethyl-2,3,7,7-tetramethyloctyl]-2-methyl-2-propan-2-ylcyclopropan-1-amine is C=CC(C)(CCC)CCC(C)(CNC1CC1(C)C(C)C)C(C)CCC(CC)C(C)(C)C.
What is the InChIKey of N-[2-(3-ethenyl-3-methylhexyl)-6-ethyl-2,3,7,7-tetramethyloctyl]-2-methyl-2-propan-2-ylcyclopropan-1-amine?
The InChIKey is ZJIWUXWQACQCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59N/c1-13-18-28(10,15-3)19-20-29(11,22-31-26-21-30(26,12)23(4)5)24(6)16-17-25(14-2)27(7,8)9/h15,23-26,31H,3,13-14,16-22H2,1-2,4-12H3.
What are the key properties of N-[2-(3-ethenyl-3-methylhexyl)-6-ethyl-2,3,7,7-tetramethyloctyl]-2-methyl-2-propan-2-ylcyclopropan-1-amine?
N-[2-(3-ethenyl-3-methylhexyl)-6-ethyl-2,3,7,7-tetramethyloctyl]-2-methyl-2-propan-2-ylcyclopropan-1-amine has a molecular weight of 433.81 g/mol, XLogP of 9.28, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethenyl-3-methylhexyl)-6-ethyl-2,3,7,7-tetramethyloctyl]-2-methyl-2-propan-2-ylcyclopropan-1-amine is sourced from PubChem (CID 123784663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).