N-butyl-N-[2-[2,3,4-tri(pentan-2-yl)cyclopenta-1,3-dien-1-yl]ethyl]butan-1-amine

C30H57N — CID 23295278

IUPACN-butyl-N-[2-[2,3,4-tri(pentan-2-yl)cyclopenta-1,3-dien-1-yl]ethyl]butan-1-amine
SMILESCCCCN(CCCC)CCC1=C(C(C)CCC)C(C(C)CCC)=C(C(C)CCC)C1
InChIInChI=1S/C30H57N/c1-9-14-20-31(21-15-10-2)22-19-27-23-28(24(6)16-11-3)30(26(8)18-13-5)29(27)25(7)17-12-4/h24-26H,9-23H2,1-8H3
InChIKeyIORKSQNOALPKNX-UHFFFAOYSA-N
MW431.79 g/mol
LogP9.58
Rot. Bonds18

About N-butyl-N-[2-[2,3,4-tri(pentan-2-yl)cyclopenta-1,3-dien-1-yl]ethyl]butan-1-amine

N-butyl-N-[2-[2,3,4-tri(pentan-2-yl)cyclopenta-1,3-dien-1-yl]ethyl]butan-1-amine (PubChem CID 23295278) has the molecular formula C30H57N and a molecular weight of 431.79 g/mol. Its IUPAC name is N-butyl-N-[2-[2,3,4-tri(pentan-2-yl)cyclopenta-1,3-dien-1-yl]ethyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[2-[2,3,4-tri(pentan-2-yl)cyclopenta-1,3-dien-1-yl]ethyl]butan-1-amine
PubChem CID23295278
Molecular FormulaC30H57N
Molecular Weight431.79 g/mol
Exact Mass431.45
IUPAC NameN-butyl-N-[2-[2,3,4-tri(pentan-2-yl)cyclopenta-1,3-dien-1-yl]ethyl]butan-1-amine
SMILESCCCCN(CCCC)CCC1=C(C(C)CCC)C(C(C)CCC)=C(C(C)CCC)C1
InChIInChI=1S/C30H57N/c1-9-14-20-31(21-15-10-2)22-19-27-23-28(24(6)16-11-3)30(26(8)18-13-5)29(27)25(7)17-12-4/h24-26H,9-23H2,1-8H3
InChIKeyIORKSQNOALPKNX-UHFFFAOYSA-N
XLogP9.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.79
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[2,3,4-tri(pentan-2-yl)cyclopenta-1,3-dien-1-yl]ethyl]butan-1-amine?
The IUPAC name of N-butyl-N-[2-[2,3,4-tri(pentan-2-yl)cyclopenta-1,3-dien-1-yl]ethyl]butan-1-amine (CID 23295278) is N-butyl-N-[2-[2,3,4-tri(pentan-2-yl)cyclopenta-1,3-dien-1-yl]ethyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[2-[2,3,4-tri(pentan-2-yl)cyclopenta-1,3-dien-1-yl]ethyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[2-[2,3,4-tri(pentan-2-yl)cyclopenta-1,3-dien-1-yl]ethyl]butan-1-amine is CCCCN(CCCC)CCC1=C(C(C)CCC)C(C(C)CCC)=C(C(C)CCC)C1.
What is the InChIKey of N-butyl-N-[2-[2,3,4-tri(pentan-2-yl)cyclopenta-1,3-dien-1-yl]ethyl]butan-1-amine?
The InChIKey is IORKSQNOALPKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57N/c1-9-14-20-31(21-15-10-2)22-19-27-23-28(24(6)16-11-3)30(26(8)18-13-5)29(27)25(7)17-12-4/h24-26H,9-23H2,1-8H3.
What are the key properties of N-butyl-N-[2-[2,3,4-tri(pentan-2-yl)cyclopenta-1,3-dien-1-yl]ethyl]butan-1-amine?
N-butyl-N-[2-[2,3,4-tri(pentan-2-yl)cyclopenta-1,3-dien-1-yl]ethyl]butan-1-amine has a molecular weight of 431.79 g/mol, XLogP of 9.58, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[2,3,4-tri(pentan-2-yl)cyclopenta-1,3-dien-1-yl]ethyl]butan-1-amine is sourced from PubChem (CID 23295278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).