(1R,8R)-14,14-bis(furan-3-yl)-12-(naphthalen-1-ylmethyl)-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene chloride

C32H25ClN2O2 — CID 10323871

IUPAC(1R,8R)-14,14-bis(furan-3-yl)-12-(naphthalen-1-ylmethyl)-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene chloride
SMILES[Cl-].c1ccc2c(c1)[C@H]1c3n(Cc4cccc5ccccc45)cc[n+]3[C@@H]2CC1(c1ccoc1)c1ccoc1
InChIInChI=1S/C32H25N2O2.ClH/c1-2-9-26-22(6-1)7-5-8-23(26)19-33-14-15-34-29-18-32(24-12-16-35-20-24,25-13-17-36-21-25)30(31(33)34)28-11-4-3-10-27(28)29;/h1-17,20-21,29-30H,18-19H2;1H/q+1;/p-1/t29-,30+;/m1./s1
InChIKeyTWQAQFNNWJIWRT-GNSKLVJZSA-M
MW505.02 g/mol
LogP3.59
Rot. Bonds4

About (1R,8R)-14,14-bis(furan-3-yl)-12-(naphthalen-1-ylmethyl)-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene chloride

(1R,8R)-14,14-bis(furan-3-yl)-12-(naphthalen-1-ylmethyl)-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene chloride (PubChem CID 10323871) has the molecular formula C32H25ClN2O2 and a molecular weight of 505.02 g/mol. Its IUPAC name is (1R,8R)-14,14-bis(furan-3-yl)-12-(naphthalen-1-ylmethyl)-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene chloride.

Molecular Properties

Compound Name(1R,8R)-14,14-bis(furan-3-yl)-12-(naphthalen-1-ylmethyl)-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene chloride
PubChem CID10323871
Molecular FormulaC32H25ClN2O2
Molecular Weight505.02 g/mol
Exact Mass504.16
IUPAC Name(1R,8R)-14,14-bis(furan-3-yl)-12-(naphthalen-1-ylmethyl)-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene chloride
SMILES[Cl-].c1ccc2c(c1)[C@H]1c3n(Cc4cccc5ccccc45)cc[n+]3[C@@H]2CC1(c1ccoc1)c1ccoc1
InChIInChI=1S/C32H25N2O2.ClH/c1-2-9-26-22(6-1)7-5-8-23(26)19-33-14-15-34-29-18-32(24-12-16-35-20-24,25-13-17-36-21-25)30(31(33)34)28-11-4-3-10-27(28)29;/h1-17,20-21,29-30H,18-19H2;1H/q+1;/p-1/t29-,30+;/m1./s1
InChIKeyTWQAQFNNWJIWRT-GNSKLVJZSA-M
XLogP3.59
TPSA35.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.02
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1R,8R)-14,14-bis(furan-3-yl)-12-(naphthalen-1-ylmethyl)-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene chloride with MolForge

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Related Compounds

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CID 10474624
16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-4-ol chloride
CID 15281315
2-iodo-1-(naphthalen-1-ylmethyl)imidazole
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2,2,5,5-tetramethyl-N-(naphthalen-1-ylmethyl)oxolan-3-amine
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2-methyl-4-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-amine
CID 82025229
1-(naphthalen-1-ylmethyl)pyrrole-2-carboxylic acid
CID 62370147
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CID 90543355
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Frequently Asked Questions

What is the IUPAC name of (1R,8R)-14,14-bis(furan-3-yl)-12-(naphthalen-1-ylmethyl)-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene chloride?
The IUPAC name of (1R,8R)-14,14-bis(furan-3-yl)-12-(naphthalen-1-ylmethyl)-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene chloride (CID 10323871) is (1R,8R)-14,14-bis(furan-3-yl)-12-(naphthalen-1-ylmethyl)-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene chloride.
What is the SMILES notation for (1R,8R)-14,14-bis(furan-3-yl)-12-(naphthalen-1-ylmethyl)-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene chloride?
The canonical SMILES for (1R,8R)-14,14-bis(furan-3-yl)-12-(naphthalen-1-ylmethyl)-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene chloride is [Cl-].c1ccc2c(c1)[C@H]1c3n(Cc4cccc5ccccc45)cc[n+]3[C@@H]2CC1(c1ccoc1)c1ccoc1.
What is the InChIKey of (1R,8R)-14,14-bis(furan-3-yl)-12-(naphthalen-1-ylmethyl)-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene chloride?
The InChIKey is TWQAQFNNWJIWRT-GNSKLVJZSA-M. The full InChI is InChI=1S/C32H25N2O2.ClH/c1-2-9-26-22(6-1)7-5-8-23(26)19-33-14-15-34-29-18-32(24-12-16-35-20-24,25-13-17-36-21-25)30(31(33)34)28-11-4-3-10-27(28)29;/h1-17,20-21,29-30H,18-19H2;1H/q+1;/p-1/t29-,30+;/m1./s1.
What are the key properties of (1R,8R)-14,14-bis(furan-3-yl)-12-(naphthalen-1-ylmethyl)-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene chloride?
(1R,8R)-14,14-bis(furan-3-yl)-12-(naphthalen-1-ylmethyl)-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene chloride has a molecular weight of 505.02 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R)-14,14-bis(furan-3-yl)-12-(naphthalen-1-ylmethyl)-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene chloride is sourced from PubChem (CID 10323871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).