1-methyl-2-[2-[(10Z)-9-tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaenyl]ethyl]piperidin-1-ium chloride

C24H32ClN — CID 6434987

IUPAC1-methyl-2-[2-[(10Z)-9-tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaenyl]ethyl]piperidin-1-ium chloride
SMILESC[NH+]1CCCCC1CCC1/C=C\C2=C(CCC=C2)Cc2ccccc21.[Cl-]
InChIInChI=1S/C24H31N.ClH/c1-25-17-7-6-11-23(25)16-15-20-14-13-19-8-2-3-9-21(19)18-22-10-4-5-12-24(20)22;/h2,4-5,8,10,12-14,20,23H,3,6-7,9,11,15-18H2,1H3;1H/b14-13-;
InChIKeyLEDRKBCNJKFGHX-HPWRNOGASA-N
MW369.98 g/mol
LogP1.38
Rot. Bonds3

About 1-methyl-2-[2-[(10Z)-9-tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaenyl]ethyl]piperidin-1-ium chloride

1-methyl-2-[2-[(10Z)-9-tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaenyl]ethyl]piperidin-1-ium chloride (PubChem CID 6434987) has the molecular formula C24H32ClN and a molecular weight of 369.98 g/mol. Its IUPAC name is 1-methyl-2-[2-[(10Z)-9-tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaenyl]ethyl]piperidin-1-ium chloride.

Molecular Properties

Compound Name1-methyl-2-[2-[(10Z)-9-tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaenyl]ethyl]piperidin-1-ium chloride
PubChem CID6434987
Molecular FormulaC24H32ClN
Molecular Weight369.98 g/mol
Exact Mass369.22
IUPAC Name1-methyl-2-[2-[(10Z)-9-tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaenyl]ethyl]piperidin-1-ium chloride
SMILESC[NH+]1CCCCC1CCC1/C=C\C2=C(CCC=C2)Cc2ccccc21.[Cl-]
InChIInChI=1S/C24H31N.ClH/c1-25-17-7-6-11-23(25)16-15-20-14-13-19-8-2-3-9-21(19)18-22-10-4-5-12-24(20)22;/h2,4-5,8,10,12-14,20,23H,3,6-7,9,11,15-18H2,1H3;1H/b14-13-;
InChIKeyLEDRKBCNJKFGHX-HPWRNOGASA-N
XLogP1.38
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.98
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-[(10Z)-9-tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaenyl]ethyl]piperidin-1-ium chloride?
The IUPAC name of 1-methyl-2-[2-[(10Z)-9-tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaenyl]ethyl]piperidin-1-ium chloride (CID 6434987) is 1-methyl-2-[2-[(10Z)-9-tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaenyl]ethyl]piperidin-1-ium chloride.
What is the SMILES notation for 1-methyl-2-[2-[(10Z)-9-tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaenyl]ethyl]piperidin-1-ium chloride?
The canonical SMILES for 1-methyl-2-[2-[(10Z)-9-tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaenyl]ethyl]piperidin-1-ium chloride is C[NH+]1CCCCC1CCC1/C=C\C2=C(CCC=C2)Cc2ccccc21.[Cl-].
What is the InChIKey of 1-methyl-2-[2-[(10Z)-9-tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaenyl]ethyl]piperidin-1-ium chloride?
The InChIKey is LEDRKBCNJKFGHX-HPWRNOGASA-N. The full InChI is InChI=1S/C24H31N.ClH/c1-25-17-7-6-11-23(25)16-15-20-14-13-19-8-2-3-9-21(19)18-22-10-4-5-12-24(20)22;/h2,4-5,8,10,12-14,20,23H,3,6-7,9,11,15-18H2,1H3;1H/b14-13-;.
What are the key properties of 1-methyl-2-[2-[(10Z)-9-tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaenyl]ethyl]piperidin-1-ium chloride?
1-methyl-2-[2-[(10Z)-9-tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaenyl]ethyl]piperidin-1-ium chloride has a molecular weight of 369.98 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-[(10Z)-9-tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaenyl]ethyl]piperidin-1-ium chloride is sourced from PubChem (CID 6434987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).