6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene;hydrochloride

C34H67ClN10 — CID 70697170

IUPAC6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene;hydrochloride
SMILESCCCCCCCCN1CCNCc2cc([nH]n2)CNCCN(CCCCCCCC)CCNCc2cc(n[nH]2)CNCC1.Cl
InChIInChI=1S/C34H66N10.ClH/c1-3-5-7-9-11-13-19-43-21-15-35-27-31-25-33(41-39-31)29-37-17-23-44(20-14-12-10-8-6-4-2)24-18-38-30-34-26-32(40-42-34)28-36-16-22-43;/h25-26,35-38H,3-24,27-30H2,1-2H3,(H,39,41)(H,40,42);1H
InChIKeyCVMTVBQAKXQQPD-UHFFFAOYSA-N
MW651.43 g/mol
LogP4.95
Rot. Bonds14

About 6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene;hydrochloride

6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene;hydrochloride (PubChem CID 70697170) has the molecular formula C34H67ClN10 and a molecular weight of 651.43 g/mol. Its IUPAC name is 6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene;hydrochloride.

Molecular Properties

Compound Name6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene;hydrochloride
PubChem CID70697170
Molecular FormulaC34H67ClN10
Molecular Weight651.43 g/mol
Exact Mass650.52
IUPAC Name6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene;hydrochloride
SMILESCCCCCCCCN1CCNCc2cc([nH]n2)CNCCN(CCCCCCCC)CCNCc2cc(n[nH]2)CNCC1.Cl
InChIInChI=1S/C34H66N10.ClH/c1-3-5-7-9-11-13-19-43-21-15-35-27-31-25-33(41-39-31)29-37-17-23-44(20-14-12-10-8-6-4-2)24-18-38-30-34-26-32(40-42-34)28-36-16-22-43;/h25-26,35-38H,3-24,27-30H2,1-2H3,(H,39,41)(H,40,42);1H
InChIKeyCVMTVBQAKXQQPD-UHFFFAOYSA-N
XLogP4.95
TPSA111.96 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.43
LogP ≤ 54.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene;hydrochloride?
The IUPAC name of 6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene;hydrochloride (CID 70697170) is 6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene;hydrochloride.
What is the SMILES notation for 6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene;hydrochloride?
The canonical SMILES for 6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene;hydrochloride is CCCCCCCCN1CCNCc2cc([nH]n2)CNCCN(CCCCCCCC)CCNCc2cc(n[nH]2)CNCC1.Cl.
What is the InChIKey of 6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene;hydrochloride?
The InChIKey is CVMTVBQAKXQQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66N10.ClH/c1-3-5-7-9-11-13-19-43-21-15-35-27-31-25-33(41-39-31)29-37-17-23-44(20-14-12-10-8-6-4-2)24-18-38-30-34-26-32(40-42-34)28-36-16-22-43;/h25-26,35-38H,3-24,27-30H2,1-2H3,(H,39,41)(H,40,42);1H.
What are the key properties of 6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene;hydrochloride?
6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene;hydrochloride has a molecular weight of 651.43 g/mol, XLogP of 4.95, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,19-dioctyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene;hydrochloride is sourced from PubChem (CID 70697170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).