(3,4-didodecoxyphenyl)methyl-tris(prop-2-enyl)azanium

C40H70NO2+ — CID 88898594

IUPAC(3,4-didodecoxyphenyl)methyl-tris(prop-2-enyl)azanium
SMILESC=CC[N+](CC=C)(CC=C)Cc1ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c1
InChIInChI=1S/C40H70NO2/c1-6-11-13-15-17-19-21-23-25-27-34-42-39-30-29-38(37-41(31-8-3,32-9-4)33-10-5)36-40(39)43-35-28-26-24-22-20-18-16-14-12-7-2/h8-10,29-30,36H,3-7,11-28,31-35,37H2,1-2H3/q+1
InChIKeyAOLBVURAOBIMBL-UHFFFAOYSA-N
MW597.01 g/mol
LogP12.16
Rot. Bonds32

About (3,4-didodecoxyphenyl)methyl-tris(prop-2-enyl)azanium

(3,4-didodecoxyphenyl)methyl-tris(prop-2-enyl)azanium (PubChem CID 88898594) has the molecular formula C40H70NO2+ and a molecular weight of 597.01 g/mol. Its IUPAC name is (3,4-didodecoxyphenyl)methyl-tris(prop-2-enyl)azanium.

Molecular Properties

Compound Name(3,4-didodecoxyphenyl)methyl-tris(prop-2-enyl)azanium
PubChem CID88898594
Molecular FormulaC40H70NO2+
Molecular Weight597.01 g/mol
Exact Mass596.54
IUPAC Name(3,4-didodecoxyphenyl)methyl-tris(prop-2-enyl)azanium
SMILESC=CC[N+](CC=C)(CC=C)Cc1ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c1
InChIInChI=1S/C40H70NO2/c1-6-11-13-15-17-19-21-23-25-27-34-42-39-30-29-38(37-41(31-8-3,32-9-4)33-10-5)36-40(39)43-35-28-26-24-22-20-18-16-14-12-7-2/h8-10,29-30,36H,3-7,11-28,31-35,37H2,1-2H3/q+1
InChIKeyAOLBVURAOBIMBL-UHFFFAOYSA-N
XLogP12.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.01
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (3,4-didodecoxyphenyl)methyl-tris(prop-2-enyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tris(prop-2-enyl)-[(3,4,5-tridodecoxyphenyl)methyl]azanium
CID 88898595
(3,4-dihexadecoxyphenyl)methyl-[4-[(3,4-dihexadecoxyphenyl)methyl-dimethylazaniumyl]butyl]-dimethylazanium
CID 101420836
2-methoxy-1-pentoxy-4-prop-2-enylbenzene
CID 3024287
4-(chloromethyl)-1,2-dioctoxybenzene
CID 86084009
[4-hexoxy-3-[12-[2-hexoxy-5-(hydroxymethyl)phenoxy]dodecoxy]phenyl]methanol
CID 71341806
[3,4-di(nonoxy)phenyl]methanol
CID 143615493
4-(chloromethyl)-2-ethoxy-1-heptoxybenzene
CID 43129653
3-(3,4-didecoxyphenyl)propan-1-amine
CID 170867431
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
1-butoxy-2-methoxy-4-prop-2-enylbenzene
CID 3019586
2-methoxy-1-[6-(2-methoxy-4-prop-2-enylphenoxy)hexoxy]-4-prop-2-enylbenzene
CID 19906474
1,2,4,5-tetrakis-decoxybenzene
CID 10556791

Frequently Asked Questions

What is the IUPAC name of (3,4-didodecoxyphenyl)methyl-tris(prop-2-enyl)azanium?
The IUPAC name of (3,4-didodecoxyphenyl)methyl-tris(prop-2-enyl)azanium (CID 88898594) is (3,4-didodecoxyphenyl)methyl-tris(prop-2-enyl)azanium.
What is the SMILES notation for (3,4-didodecoxyphenyl)methyl-tris(prop-2-enyl)azanium?
The canonical SMILES for (3,4-didodecoxyphenyl)methyl-tris(prop-2-enyl)azanium is C=CC[N+](CC=C)(CC=C)Cc1ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c1.
What is the InChIKey of (3,4-didodecoxyphenyl)methyl-tris(prop-2-enyl)azanium?
The InChIKey is AOLBVURAOBIMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H70NO2/c1-6-11-13-15-17-19-21-23-25-27-34-42-39-30-29-38(37-41(31-8-3,32-9-4)33-10-5)36-40(39)43-35-28-26-24-22-20-18-16-14-12-7-2/h8-10,29-30,36H,3-7,11-28,31-35,37H2,1-2H3/q+1.
What are the key properties of (3,4-didodecoxyphenyl)methyl-tris(prop-2-enyl)azanium?
(3,4-didodecoxyphenyl)methyl-tris(prop-2-enyl)azanium has a molecular weight of 597.01 g/mol, XLogP of 12.16, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-didodecoxyphenyl)methyl-tris(prop-2-enyl)azanium is sourced from PubChem (CID 88898594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).