3-[20-(dibutylamino)-7-azoniahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaen-7-yl]propyl-trimethylazanium dibromide

C39H47Br2N3 — CID 71308153

IUPAC3-[20-(dibutylamino)-7-azoniahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaen-7-yl]propyl-trimethylazanium dibromide
SMILESCCCCN(CCCC)c1ccc2c(ccc3c2ccc2c4ccc5c[n+](CCC[N+](C)(C)C)ccc5c4ccc32)c1.[Br-].[Br-]
InChIInChI=1S/C39H47N3.2BrH/c1-6-8-23-41(24-9-7-2)31-13-16-32-29(27-31)11-14-36-34(32)17-19-39-37-15-12-30-28-40(22-10-26-42(3,4)5)25-21-33(30)35(37)18-20-38(36)39;;/h11-21,25,27-28H,6-10,22-24,26H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyLGXPDFMRHWKUGJ-UHFFFAOYSA-L
MW717.63 g/mol
LogP3.25
Rot. Bonds11

About 3-[20-(dibutylamino)-7-azoniahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaen-7-yl]propyl-trimethylazanium dibromide

3-[20-(dibutylamino)-7-azoniahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaen-7-yl]propyl-trimethylazanium dibromide (PubChem CID 71308153) has the molecular formula C39H47Br2N3 and a molecular weight of 717.63 g/mol. Its IUPAC name is 3-[20-(dibutylamino)-7-azoniahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaen-7-yl]propyl-trimethylazanium dibromide.

Molecular Properties

Compound Name3-[20-(dibutylamino)-7-azoniahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaen-7-yl]propyl-trimethylazanium dibromide
PubChem CID71308153
Molecular FormulaC39H47Br2N3
Molecular Weight717.63 g/mol
Exact Mass715.21
IUPAC Name3-[20-(dibutylamino)-7-azoniahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaen-7-yl]propyl-trimethylazanium dibromide
SMILESCCCCN(CCCC)c1ccc2c(ccc3c2ccc2c4ccc5c[n+](CCC[N+](C)(C)C)ccc5c4ccc32)c1.[Br-].[Br-]
InChIInChI=1S/C39H47N3.2BrH/c1-6-8-23-41(24-9-7-2)31-13-16-32-29(27-31)11-14-36-34(32)17-19-39-37-15-12-30-28-40(22-10-26-42(3,4)5)25-21-33(30)35(37)18-20-38(36)39;;/h11-21,25,27-28H,6-10,22-24,26H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyLGXPDFMRHWKUGJ-UHFFFAOYSA-L
XLogP3.25
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.63
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[20-(dibutylamino)-7-azoniahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaen-7-yl]propyl-trimethylazanium dibromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[20-(dibutylamino)-7-azoniahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaen-7-yl]propyl-trimethylazanium dibromide?
The IUPAC name of 3-[20-(dibutylamino)-7-azoniahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaen-7-yl]propyl-trimethylazanium dibromide (CID 71308153) is 3-[20-(dibutylamino)-7-azoniahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaen-7-yl]propyl-trimethylazanium dibromide.
What is the SMILES notation for 3-[20-(dibutylamino)-7-azoniahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaen-7-yl]propyl-trimethylazanium dibromide?
The canonical SMILES for 3-[20-(dibutylamino)-7-azoniahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaen-7-yl]propyl-trimethylazanium dibromide is CCCCN(CCCC)c1ccc2c(ccc3c2ccc2c4ccc5c[n+](CCC[N+](C)(C)C)ccc5c4ccc32)c1.[Br-].[Br-].
What is the InChIKey of 3-[20-(dibutylamino)-7-azoniahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaen-7-yl]propyl-trimethylazanium dibromide?
The InChIKey is LGXPDFMRHWKUGJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C39H47N3.2BrH/c1-6-8-23-41(24-9-7-2)31-13-16-32-29(27-31)11-14-36-34(32)17-19-39-37-15-12-30-28-40(22-10-26-42(3,4)5)25-21-33(30)35(37)18-20-38(36)39;;/h11-21,25,27-28H,6-10,22-24,26H2,1-5H3;2*1H/q+2;;/p-2.
What are the key properties of 3-[20-(dibutylamino)-7-azoniahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaen-7-yl]propyl-trimethylazanium dibromide?
3-[20-(dibutylamino)-7-azoniahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaen-7-yl]propyl-trimethylazanium dibromide has a molecular weight of 717.63 g/mol, XLogP of 3.25, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[20-(dibutylamino)-7-azoniahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaen-7-yl]propyl-trimethylazanium dibromide is sourced from PubChem (CID 71308153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).