(3,4,5-trioctadecoxyphenyl)methanamine

C61H117NO3 — CID 86674041

IUPAC(3,4,5-trioctadecoxyphenyl)methanamine
SMILESCCCCCCCCCCCCCCCCCCOc1cc(CN)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C61H117NO3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-63-59-55-58(57-62)56-60(64-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)61(59)65-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h55-56H,4-54,57,62H2,1-3H3
InChIKeyNCNPWXJYNBTSLM-UHFFFAOYSA-N
MW912.61 g/mol
LogP21.07
Rot. Bonds55

About (3,4,5-trioctadecoxyphenyl)methanamine

(3,4,5-trioctadecoxyphenyl)methanamine (PubChem CID 86674041) has the molecular formula C61H117NO3 and a molecular weight of 912.61 g/mol. Its IUPAC name is (3,4,5-trioctadecoxyphenyl)methanamine.

Molecular Properties

Compound Name(3,4,5-trioctadecoxyphenyl)methanamine
PubChem CID86674041
Molecular FormulaC61H117NO3
Molecular Weight912.61 g/mol
Exact Mass911.90
IUPAC Name(3,4,5-trioctadecoxyphenyl)methanamine
SMILESCCCCCCCCCCCCCCCCCCOc1cc(CN)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C61H117NO3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-63-59-55-58(57-62)56-60(64-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)61(59)65-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h55-56H,4-54,57,62H2,1-3H3
InChIKeyNCNPWXJYNBTSLM-UHFFFAOYSA-N
XLogP21.07
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds55
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.61
LogP ≤ 521.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912
1,2,3-tri(icosoxy)-5-propylbenzene
CID 91304070
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
5-(chloromethyl)-1,2,3-tridodecoxybenzene
CID 66959757
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120
methyl-tris[(3,4,5-trioctadecoxyphenyl)methyl]azanium
CID 102527795
(3-bromo-5-methoxy-4-pentoxyphenyl)methanamine
CID 7139507
tripropyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium
CID 102393754
diethyl-methyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium
CID 102579842
(3-heptoxy-4-methoxyphenyl)methanamine
CID 43129051
1,2,3-tributoxy-5-butylbenzene
CID 91807962

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trioctadecoxyphenyl)methanamine?
The IUPAC name of (3,4,5-trioctadecoxyphenyl)methanamine (CID 86674041) is (3,4,5-trioctadecoxyphenyl)methanamine.
What is the SMILES notation for (3,4,5-trioctadecoxyphenyl)methanamine?
The canonical SMILES for (3,4,5-trioctadecoxyphenyl)methanamine is CCCCCCCCCCCCCCCCCCOc1cc(CN)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (3,4,5-trioctadecoxyphenyl)methanamine?
The InChIKey is NCNPWXJYNBTSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H117NO3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-63-59-55-58(57-62)56-60(64-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)61(59)65-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h55-56H,4-54,57,62H2,1-3H3.
What are the key properties of (3,4,5-trioctadecoxyphenyl)methanamine?
(3,4,5-trioctadecoxyphenyl)methanamine has a molecular weight of 912.61 g/mol, XLogP of 21.07, 55 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trioctadecoxyphenyl)methanamine is sourced from PubChem (CID 86674041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).