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

C20H39ClN10 — CID 70693086

IUPAC13,26-dimethyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(27),11,14(28),24-tetraene;hydrochloride
SMILESCl.Cn1nc2cc1CNCCNCCNCc1cc(n(C)n1)CNCCNCCNC2
InChIInChI=1S/C20H38N10.ClH/c1-29-19-11-17(27-29)13-23-7-3-22-6-10-26-16-20-12-18(28-30(20)2)14-24-8-4-21-5-9-25-15-19;/h11-12,21-26H,3-10,13-16H2,1-2H3;1H
InChIKeyKBJTZDLQPLAXLG-UHFFFAOYSA-N
MW455.06 g/mol
LogP-1.17
Rot. Bonds

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

13,26-dimethyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(27),11,14(28),24-tetraene;hydrochloride (PubChem CID 70693086) has the molecular formula C20H39ClN10 and a molecular weight of 455.06 g/mol. Its IUPAC name is 13,26-dimethyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(27),11,14(28),24-tetraene;hydrochloride.

Molecular Properties

Compound Name13,26-dimethyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(27),11,14(28),24-tetraene;hydrochloride
PubChem CID70693086
Molecular FormulaC20H39ClN10
Molecular Weight455.06 g/mol
Exact Mass454.30
IUPAC Name13,26-dimethyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(27),11,14(28),24-tetraene;hydrochloride
SMILESCl.Cn1nc2cc1CNCCNCCNCc1cc(n(C)n1)CNCCNCCNC2
InChIInChI=1S/C20H38N10.ClH/c1-29-19-11-17(27-29)13-23-7-3-22-6-10-26-16-20-12-18(28-30(20)2)14-24-8-4-21-5-9-25-15-19;/h11-12,21-26H,3-10,13-16H2,1-2H3;1H
InChIKeyKBJTZDLQPLAXLG-UHFFFAOYSA-N
XLogP-1.17
TPSA107.82 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.06
LogP ≤ 5-1.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 13,26-dimethyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(27),11,14(28),24-tetraene;hydrochloride?
The IUPAC name of 13,26-dimethyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(27),11,14(28),24-tetraene;hydrochloride (CID 70693086) is 13,26-dimethyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(27),11,14(28),24-tetraene;hydrochloride.
What is the SMILES notation for 13,26-dimethyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(27),11,14(28),24-tetraene;hydrochloride?
The canonical SMILES for 13,26-dimethyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(27),11,14(28),24-tetraene;hydrochloride is Cl.Cn1nc2cc1CNCCNCCNCc1cc(n(C)n1)CNCCNCCNC2.
What is the InChIKey of 13,26-dimethyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(27),11,14(28),24-tetraene;hydrochloride?
The InChIKey is KBJTZDLQPLAXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N10.ClH/c1-29-19-11-17(27-29)13-23-7-3-22-6-10-26-16-20-12-18(28-30(20)2)14-24-8-4-21-5-9-25-15-19;/h11-12,21-26H,3-10,13-16H2,1-2H3;1H.
What are the key properties of 13,26-dimethyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(27),11,14(28),24-tetraene;hydrochloride?
13,26-dimethyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(27),11,14(28),24-tetraene;hydrochloride has a molecular weight of 455.06 g/mol, XLogP of -1.17, 0 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13,26-dimethyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(27),11,14(28),24-tetraene;hydrochloride is sourced from PubChem (CID 70693086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).