13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-amine;13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene-10,16-diamine;dichloride

C60H41Cl2N7 — CID 11980862

IUPAC13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-amine;13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene-10,16-diamine;dichloride
SMILESNc1cc2c(nc3c4ccccc4c(N)cc3[n+]2-c2cccc3ccccc23)c2ccccc12.Nc1cc2c(nc3c4ccccc4ccc3[n+]2-c2cccc3ccccc23)c2ccccc12.[Cl-].[Cl-]
InChIInChI=1S/C30H20N4.C30H19N3.2ClH/c31-24-16-27-29(22-13-5-3-11-20(22)24)33-30-23-14-6-4-12-21(23)25(32)17-28(30)34(27)26-15-7-9-18-8-1-2-10-19(18)26;31-25-18-28-30(24-14-6-5-13-23(24)25)32-29-22-12-4-2-9-20(22)16-17-27(29)33(28)26-15-7-10-19-8-1-3-11-21(19)26;;/h1-17H,(H3,31,32);1-18,31H;2*1H
InChIKeyZMVQHBODRYMWDG-UHFFFAOYSA-N
MW930.94 g/mol
LogP7.00
Rot. Bonds2

About 13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-amine;13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene-10,16-diamine;dichloride

13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-amine;13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene-10,16-diamine;dichloride (PubChem CID 11980862) has the molecular formula C60H41Cl2N7 and a molecular weight of 930.94 g/mol. Its IUPAC name is 13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-amine;13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene-10,16-diamine;dichloride.

Molecular Properties

Compound Name13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-amine;13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene-10,16-diamine;dichloride
PubChem CID11980862
Molecular FormulaC60H41Cl2N7
Molecular Weight930.94 g/mol
Exact Mass929.28
IUPAC Name13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-amine;13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene-10,16-diamine;dichloride
SMILESNc1cc2c(nc3c4ccccc4c(N)cc3[n+]2-c2cccc3ccccc23)c2ccccc12.Nc1cc2c(nc3c4ccccc4ccc3[n+]2-c2cccc3ccccc23)c2ccccc12.[Cl-].[Cl-]
InChIInChI=1S/C30H20N4.C30H19N3.2ClH/c31-24-16-27-29(22-13-5-3-11-20(22)24)33-30-23-14-6-4-12-21(23)25(32)17-28(30)34(27)26-15-7-9-18-8-1-2-10-19(18)26;31-25-18-28-30(24-14-6-5-13-23(24)25)32-29-22-12-4-2-9-20(22)16-17-27(29)33(28)26-15-7-10-19-8-1-3-11-21(19)26;;/h1-17H,(H3,31,32);1-18,31H;2*1H
InChIKeyZMVQHBODRYMWDG-UHFFFAOYSA-N
XLogP7.00
TPSA111.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.94
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-amine;13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene-10,16-diamine;dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-amine;13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene-10,16-diamine;dichloride?
The IUPAC name of 13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-amine;13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene-10,16-diamine;dichloride (CID 11980862) is 13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-amine;13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene-10,16-diamine;dichloride.
What is the SMILES notation for 13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-amine;13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene-10,16-diamine;dichloride?
The canonical SMILES for 13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-amine;13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene-10,16-diamine;dichloride is Nc1cc2c(nc3c4ccccc4c(N)cc3[n+]2-c2cccc3ccccc23)c2ccccc12.Nc1cc2c(nc3c4ccccc4ccc3[n+]2-c2cccc3ccccc23)c2ccccc12.[Cl-].[Cl-].
What is the InChIKey of 13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-amine;13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene-10,16-diamine;dichloride?
The InChIKey is ZMVQHBODRYMWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N4.C30H19N3.2ClH/c31-24-16-27-29(22-13-5-3-11-20(22)24)33-30-23-14-6-4-12-21(23)25(32)17-28(30)34(27)26-15-7-9-18-8-1-2-10-19(18)26;31-25-18-28-30(24-14-6-5-13-23(24)25)32-29-22-12-4-2-9-20(22)16-17-27(29)33(28)26-15-7-10-19-8-1-3-11-21(19)26;;/h1-17H,(H3,31,32);1-18,31H;2*1H.
What are the key properties of 13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-amine;13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene-10,16-diamine;dichloride?
13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-amine;13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene-10,16-diamine;dichloride has a molecular weight of 930.94 g/mol, XLogP of 7.00, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-amine;13-naphthalen-1-yl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene-10,16-diamine;dichloride is sourced from PubChem (CID 11980862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).