carbanide;(2,4-diethyl-1,2,4-triazol-4-ium-3-yl)-[4-[5-[4-[(2,4-diethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-3-methoxyphenyl]-1,5-diazocan-1-yl]-2-methoxyphenyl]diazene

C34H52N12O2 — CID 159154178

IUPACcarbanide;(2,4-diethyl-1,2,4-triazol-4-ium-3-yl)-[4-[5-[4-[(2,4-diethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-3-methoxyphenyl]-1,5-diazocan-1-yl]-2-methoxyphenyl]diazene
SMILESCCn1nc[n+](CC)c1/N=N/c1ccc(N2CCCN(c3ccc(/N=N/c4n(CC)nc[n+]4CC)c(OC)c3)CCC2)cc1OC.[CH3-].[CH3-]
InChIInChI=1S/C32H46N12O2.2CH3/c1-7-39-23-33-43(9-3)31(39)37-35-27-15-13-25(21-29(27)45-5)41-17-11-19-42(20-12-18-41)26-14-16-28(30(22-26)46-6)36-38-32-40(8-2)24-34-44(32)10-4;;/h13-16,21-24H,7-12,17-20H2,1-6H3;2*1H3/q+2;2*-1
InChIKeyKJRIBABWIBDTFT-UHFFFAOYSA-N
MW660.87 g/mol
LogP6.59
Rot. Bonds12

About carbanide;(2,4-diethyl-1,2,4-triazol-4-ium-3-yl)-[4-[5-[4-[(2,4-diethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-3-methoxyphenyl]-1,5-diazocan-1-yl]-2-methoxyphenyl]diazene

carbanide;(2,4-diethyl-1,2,4-triazol-4-ium-3-yl)-[4-[5-[4-[(2,4-diethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-3-methoxyphenyl]-1,5-diazocan-1-yl]-2-methoxyphenyl]diazene (PubChem CID 159154178) has the molecular formula C34H52N12O2 and a molecular weight of 660.87 g/mol. Its IUPAC name is carbanide;(2,4-diethyl-1,2,4-triazol-4-ium-3-yl)-[4-[5-[4-[(2,4-diethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-3-methoxyphenyl]-1,5-diazocan-1-yl]-2-methoxyphenyl]diazene.

Molecular Properties

Compound Namecarbanide;(2,4-diethyl-1,2,4-triazol-4-ium-3-yl)-[4-[5-[4-[(2,4-diethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-3-methoxyphenyl]-1,5-diazocan-1-yl]-2-methoxyphenyl]diazene
PubChem CID159154178
Molecular FormulaC34H52N12O2
Molecular Weight660.87 g/mol
Exact Mass660.43
IUPAC Namecarbanide;(2,4-diethyl-1,2,4-triazol-4-ium-3-yl)-[4-[5-[4-[(2,4-diethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-3-methoxyphenyl]-1,5-diazocan-1-yl]-2-methoxyphenyl]diazene
SMILESCCn1nc[n+](CC)c1/N=N/c1ccc(N2CCCN(c3ccc(/N=N/c4n(CC)nc[n+]4CC)c(OC)c3)CCC2)cc1OC.[CH3-].[CH3-]
InChIInChI=1S/C32H46N12O2.2CH3/c1-7-39-23-33-43(9-3)31(39)37-35-27-15-13-25(21-29(27)45-5)41-17-11-19-42(20-12-18-41)26-14-16-28(30(22-26)46-6)36-38-32-40(8-2)24-34-44(32)10-4;;/h13-16,21-24H,7-12,17-20H2,1-6H3;2*1H3/q+2;2*-1
InChIKeyKJRIBABWIBDTFT-UHFFFAOYSA-N
XLogP6.59
TPSA117.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.87
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbanide;(2,4-diethyl-1,2,4-triazol-4-ium-3-yl)-[4-[5-[4-[(2,4-diethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-3-methoxyphenyl]-1,5-diazocan-1-yl]-2-methoxyphenyl]diazene?
The IUPAC name of carbanide;(2,4-diethyl-1,2,4-triazol-4-ium-3-yl)-[4-[5-[4-[(2,4-diethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-3-methoxyphenyl]-1,5-diazocan-1-yl]-2-methoxyphenyl]diazene (CID 159154178) is carbanide;(2,4-diethyl-1,2,4-triazol-4-ium-3-yl)-[4-[5-[4-[(2,4-diethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-3-methoxyphenyl]-1,5-diazocan-1-yl]-2-methoxyphenyl]diazene.
What is the SMILES notation for carbanide;(2,4-diethyl-1,2,4-triazol-4-ium-3-yl)-[4-[5-[4-[(2,4-diethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-3-methoxyphenyl]-1,5-diazocan-1-yl]-2-methoxyphenyl]diazene?
The canonical SMILES for carbanide;(2,4-diethyl-1,2,4-triazol-4-ium-3-yl)-[4-[5-[4-[(2,4-diethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-3-methoxyphenyl]-1,5-diazocan-1-yl]-2-methoxyphenyl]diazene is CCn1nc[n+](CC)c1/N=N/c1ccc(N2CCCN(c3ccc(/N=N/c4n(CC)nc[n+]4CC)c(OC)c3)CCC2)cc1OC.[CH3-].[CH3-].
What is the InChIKey of carbanide;(2,4-diethyl-1,2,4-triazol-4-ium-3-yl)-[4-[5-[4-[(2,4-diethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-3-methoxyphenyl]-1,5-diazocan-1-yl]-2-methoxyphenyl]diazene?
The InChIKey is KJRIBABWIBDTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N12O2.2CH3/c1-7-39-23-33-43(9-3)31(39)37-35-27-15-13-25(21-29(27)45-5)41-17-11-19-42(20-12-18-41)26-14-16-28(30(22-26)46-6)36-38-32-40(8-2)24-34-44(32)10-4;;/h13-16,21-24H,7-12,17-20H2,1-6H3;2*1H3/q+2;2*-1.
What are the key properties of carbanide;(2,4-diethyl-1,2,4-triazol-4-ium-3-yl)-[4-[5-[4-[(2,4-diethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-3-methoxyphenyl]-1,5-diazocan-1-yl]-2-methoxyphenyl]diazene?
carbanide;(2,4-diethyl-1,2,4-triazol-4-ium-3-yl)-[4-[5-[4-[(2,4-diethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-3-methoxyphenyl]-1,5-diazocan-1-yl]-2-methoxyphenyl]diazene has a molecular weight of 660.87 g/mol, XLogP of 6.59, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;(2,4-diethyl-1,2,4-triazol-4-ium-3-yl)-[4-[5-[4-[(2,4-diethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-3-methoxyphenyl]-1,5-diazocan-1-yl]-2-methoxyphenyl]diazene is sourced from PubChem (CID 159154178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).