1,4,7,8,11,14,17,20,21,24,29,32,33,36-tetradecazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,9(41),19(40),21,31,34(39)-hexaene;hydrochloride

C27H49ClN14 — CID 70690942

IUPAC1,4,7,8,11,14,17,20,21,24,29,32,33,36-tetradecazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,9(41),19(40),21,31,34(39)-hexaene;hydrochloride
SMILESCl.c1c2n[nH]c1CNCCN1CCNCc3cc(n[nH]3)CNCCN(CCNC2)CCNCc2cc([nH]n2)CNCC1
InChIInChI=1S/C27H48N14.ClH/c1-7-40-8-2-29-18-24-14-26(38-36-24)20-32-5-11-41(10-4-31-17-23-13-22(16-28-1)34-35-23)12-6-33-21-27-15-25(37-39-27)19-30-3-9-40;/h13-15,28-33H,1-12,16-21H2,(H,34,35)(H,36,38)(H,37,39);1H
InChIKeyWWAQUWQFVXUMCU-UHFFFAOYSA-N
MW605.24 g/mol
LogP-1.15
Rot. Bonds

About 1,4,7,8,11,14,17,20,21,24,29,32,33,36-tetradecazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,9(41),19(40),21,31,34(39)-hexaene;hydrochloride

1,4,7,8,11,14,17,20,21,24,29,32,33,36-tetradecazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,9(41),19(40),21,31,34(39)-hexaene;hydrochloride (PubChem CID 70690942) has the molecular formula C27H49ClN14 and a molecular weight of 605.24 g/mol. Its IUPAC name is 1,4,7,8,11,14,17,20,21,24,29,32,33,36-tetradecazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,9(41),19(40),21,31,34(39)-hexaene;hydrochloride.

Molecular Properties

Compound Name1,4,7,8,11,14,17,20,21,24,29,32,33,36-tetradecazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,9(41),19(40),21,31,34(39)-hexaene;hydrochloride
PubChem CID70690942
Molecular FormulaC27H49ClN14
Molecular Weight605.24 g/mol
Exact Mass604.40
IUPAC Name1,4,7,8,11,14,17,20,21,24,29,32,33,36-tetradecazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,9(41),19(40),21,31,34(39)-hexaene;hydrochloride
SMILESCl.c1c2n[nH]c1CNCCN1CCNCc3cc(n[nH]3)CNCCN(CCNC2)CCNCc2cc([nH]n2)CNCC1
InChIInChI=1S/C27H48N14.ClH/c1-7-40-8-2-29-18-24-14-26(38-36-24)20-32-5-11-41(10-4-31-17-23-13-22(16-28-1)34-35-23)12-6-33-21-27-15-25(37-39-27)19-30-3-9-40;/h13-15,28-33H,1-12,16-21H2,(H,34,35)(H,36,38)(H,37,39);1H
InChIKeyWWAQUWQFVXUMCU-UHFFFAOYSA-N
XLogP-1.15
TPSA164.70 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500605.24
LogP ≤ 5-1.15
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze 1,4,7,8,11,14,17,20,21,24,29,32,33,36-tetradecazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,9(41),19(40),21,31,34(39)-hexaene;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4,7,8,11,14,17,20,21,24,29,32,33,36-tetradecazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,9(41),19(40),21,31,34(39)-hexaene;hydrochloride?
The IUPAC name of 1,4,7,8,11,14,17,20,21,24,29,32,33,36-tetradecazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,9(41),19(40),21,31,34(39)-hexaene;hydrochloride (CID 70690942) is 1,4,7,8,11,14,17,20,21,24,29,32,33,36-tetradecazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,9(41),19(40),21,31,34(39)-hexaene;hydrochloride.
What is the SMILES notation for 1,4,7,8,11,14,17,20,21,24,29,32,33,36-tetradecazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,9(41),19(40),21,31,34(39)-hexaene;hydrochloride?
The canonical SMILES for 1,4,7,8,11,14,17,20,21,24,29,32,33,36-tetradecazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,9(41),19(40),21,31,34(39)-hexaene;hydrochloride is Cl.c1c2n[nH]c1CNCCN1CCNCc3cc(n[nH]3)CNCCN(CCNC2)CCNCc2cc([nH]n2)CNCC1.
What is the InChIKey of 1,4,7,8,11,14,17,20,21,24,29,32,33,36-tetradecazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,9(41),19(40),21,31,34(39)-hexaene;hydrochloride?
The InChIKey is WWAQUWQFVXUMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N14.ClH/c1-7-40-8-2-29-18-24-14-26(38-36-24)20-32-5-11-41(10-4-31-17-23-13-22(16-28-1)34-35-23)12-6-33-21-27-15-25(37-39-27)19-30-3-9-40;/h13-15,28-33H,1-12,16-21H2,(H,34,35)(H,36,38)(H,37,39);1H.
What are the key properties of 1,4,7,8,11,14,17,20,21,24,29,32,33,36-tetradecazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,9(41),19(40),21,31,34(39)-hexaene;hydrochloride?
1,4,7,8,11,14,17,20,21,24,29,32,33,36-tetradecazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,9(41),19(40),21,31,34(39)-hexaene;hydrochloride has a molecular weight of 605.24 g/mol, XLogP of -1.15, 0 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,8,11,14,17,20,21,24,29,32,33,36-tetradecazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,9(41),19(40),21,31,34(39)-hexaene;hydrochloride is sourced from PubChem (CID 70690942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).