11,11,12-tributyloctacosan-10-amine

C40H83N — CID 87948518

IUPAC11,11,12-tributyloctacosan-10-amine
SMILESCCCCCCCCCCCCCCCCC(CCCC)C(CCCC)(CCCC)C(N)CCCCCCCCC
InChIInChI=1S/C40H83N/c1-6-11-16-18-20-21-22-23-24-25-26-28-29-31-34-38(33-13-8-3)40(36-14-9-4,37-15-10-5)39(41)35-32-30-27-19-17-12-7-2/h38-39H,6-37,41H2,1-5H3
InChIKeyMDTQRNOAXIIIIT-UHFFFAOYSA-N
MW578.11 g/mol
LogP14.50
Rot. Bonds34

About 11,11,12-tributyloctacosan-10-amine

11,11,12-tributyloctacosan-10-amine (PubChem CID 87948518) has the molecular formula C40H83N and a molecular weight of 578.11 g/mol. Its IUPAC name is 11,11,12-tributyloctacosan-10-amine.

Molecular Properties

Compound Name11,11,12-tributyloctacosan-10-amine
PubChem CID87948518
Molecular FormulaC40H83N
Molecular Weight578.11 g/mol
Exact Mass577.65
IUPAC Name11,11,12-tributyloctacosan-10-amine
SMILESCCCCCCCCCCCCCCCCC(CCCC)C(CCCC)(CCCC)C(N)CCCCCCCCC
InChIInChI=1S/C40H83N/c1-6-11-16-18-20-21-22-23-24-25-26-28-29-31-34-38(33-13-8-3)40(36-14-9-4,37-15-10-5)39(41)35-32-30-27-19-17-12-7-2/h38-39H,6-37,41H2,1-5H3
InChIKeyMDTQRNOAXIIIIT-UHFFFAOYSA-N
XLogP14.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.11
LogP ≤ 514.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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5,6-dibutyldocosan-5-amine;hydrobromide
CID 173159826
5-butyl-5-ethylhenicosan-6-amine
CID 87754040
4,4-dimethylicosan-5-amine;hydrobromide
CID 173152006
(16R)-16-butyldocosan-7-amine
CID 138605892
tridecan-3-amine
CID 19435959
6-ethyl-7,7,8-tripentyltridecane
CID 173380520
icosane-5,10,16-triamine
CID 88870264
nonapentacontan-30-amine
CID 118952570
pentacosan-7-amine
CID 88938409
29-butyl-11-decan-3-yl-10-ethyl-11-octyltetracontane
CID 91395419

Frequently Asked Questions

What is the IUPAC name of 11,11,12-tributyloctacosan-10-amine?
The IUPAC name of 11,11,12-tributyloctacosan-10-amine (CID 87948518) is 11,11,12-tributyloctacosan-10-amine.
What is the SMILES notation for 11,11,12-tributyloctacosan-10-amine?
The canonical SMILES for 11,11,12-tributyloctacosan-10-amine is CCCCCCCCCCCCCCCCC(CCCC)C(CCCC)(CCCC)C(N)CCCCCCCCC.
What is the InChIKey of 11,11,12-tributyloctacosan-10-amine?
The InChIKey is MDTQRNOAXIIIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H83N/c1-6-11-16-18-20-21-22-23-24-25-26-28-29-31-34-38(33-13-8-3)40(36-14-9-4,37-15-10-5)39(41)35-32-30-27-19-17-12-7-2/h38-39H,6-37,41H2,1-5H3.
What are the key properties of 11,11,12-tributyloctacosan-10-amine?
11,11,12-tributyloctacosan-10-amine has a molecular weight of 578.11 g/mol, XLogP of 14.50, 34 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11,12-tributyloctacosan-10-amine is sourced from PubChem (CID 87948518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).