4-[[4-(azepan-1-yl)phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-(azepan-1-yl)phenyl]diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-[bis(6-pyridin-1-ium-1-ylhexyl)amino]phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;heptahydrobromide

C125H175Br7N19+7 — CID 158104699

IUPAC4-[[4-(azepan-1-yl)phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-(azepan-1-yl)phenyl]diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-[bis(6-pyridin-1-ium-1-ylhexyl)amino]phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;heptahydrobromide
SMILESBr.Br.Br.Br.Br.Br.Br.c1cc[n+](CCCCCCN(CCCCCC[n+]2ccccc2)c2ccc(/N=N/c3ccc(N(CCCCCC[n+]4ccccc4)CCCCCC[n+]4ccccc4)cc3)cc2)cc1.c1cc[n+](CCCCCCN(CCCCCC[n+]2ccccc2)c2ccc(/N=N/c3ccc(N4CCCCCC4)cc3)cc2)cc1.c1cc[n+](CCCCCCNc2ccc(/N=N/c3ccc(N4CCCCCC4)cc3)cc2)cc1
InChIInChI=1S/C56H76N8.C40H54N6.C29H38N5.7BrH/c1(13-37-59-41-17-9-18-42-59)5-25-49-63(50-26-6-2-14-38-60-43-19-10-20-44-60)55-33-29-53(30-34-55)57-58-54-31-35-56(36-32-54)64(51-27-7-3-15-39-61-45-21-11-22-46-61)52-28-8-4-16-40-62-47-23-12-24-48-62;1(9-27-43-29-11-7-12-30-43)3-15-33-45(34-16-4-2-10-28-44-31-13-8-14-32-44)39-23-19-37(20-24-39)41-42-38-21-25-40(26-22-38)46-35-17-5-6-18-36-46;1(2-7-21-33-22-8-5-9-23-33)6-20-30-26-12-14-27(15-13-26)31-32-28-16-18-29(19-17-28)34-24-10-3-4-11-25-34;;;;;;;/h9-12,17-24,29-36,41-48H,1-8,13-16,25-28,37-40,49-52H2;7-8,11-14,19-26,29-32H,1-6,9-10,15-18,27-28,33-36H2;5,8-9,12-19,22-23,30H,1-4,6-7,10-11,20-21,24-25H2;7*1H/q+4;+2;+1;;;;;;;/b58-57+;42-41+;32-31+;;;;;;;
InChIKeyAYNZTJGACFQDSX-QKPAKTPMSA-N
MW2503.24 g/mol
LogP32.78
Rot. Bonds61

About 4-[[4-(azepan-1-yl)phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-(azepan-1-yl)phenyl]diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-[bis(6-pyridin-1-ium-1-ylhexyl)amino]phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;heptahydrobromide

4-[[4-(azepan-1-yl)phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-(azepan-1-yl)phenyl]diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-[bis(6-pyridin-1-ium-1-ylhexyl)amino]phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;heptahydrobromide (PubChem CID 158104699) has the molecular formula C125H175Br7N19+7 and a molecular weight of 2503.24 g/mol. Its IUPAC name is 4-[[4-(azepan-1-yl)phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-(azepan-1-yl)phenyl]diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-[bis(6-pyridin-1-ium-1-ylhexyl)amino]phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;heptahydrobromide.

Molecular Properties

Compound Name4-[[4-(azepan-1-yl)phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-(azepan-1-yl)phenyl]diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-[bis(6-pyridin-1-ium-1-ylhexyl)amino]phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;heptahydrobromide
PubChem CID158104699
Molecular FormulaC125H175Br7N19+7
Molecular Weight2503.24 g/mol
Exact Mass2494.85
IUPAC Name4-[[4-(azepan-1-yl)phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-(azepan-1-yl)phenyl]diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-[bis(6-pyridin-1-ium-1-ylhexyl)amino]phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;heptahydrobromide
SMILESBr.Br.Br.Br.Br.Br.Br.c1cc[n+](CCCCCCN(CCCCCC[n+]2ccccc2)c2ccc(/N=N/c3ccc(N(CCCCCC[n+]4ccccc4)CCCCCC[n+]4ccccc4)cc3)cc2)cc1.c1cc[n+](CCCCCCN(CCCCCC[n+]2ccccc2)c2ccc(/N=N/c3ccc(N4CCCCCC4)cc3)cc2)cc1.c1cc[n+](CCCCCCNc2ccc(/N=N/c3ccc(N4CCCCCC4)cc3)cc2)cc1
InChIInChI=1S/C56H76N8.C40H54N6.C29H38N5.7BrH/c1(13-37-59-41-17-9-18-42-59)5-25-49-63(50-26-6-2-14-38-60-43-19-10-20-44-60)55-33-29-53(30-34-55)57-58-54-31-35-56(36-32-54)64(51-27-7-3-15-39-61-45-21-11-22-46-61)52-28-8-4-16-40-62-47-23-12-24-48-62;1(9-27-43-29-11-7-12-30-43)3-15-33-45(34-16-4-2-10-28-44-31-13-8-14-32-44)39-23-19-37(20-24-39)41-42-38-21-25-40(26-22-38)46-35-17-5-6-18-36-46;1(2-7-21-33-22-8-5-9-23-33)6-20-30-26-12-14-27(15-13-26)31-32-28-16-18-29(19-17-28)34-24-10-3-4-11-25-34;;;;;;;/h9-12,17-24,29-36,41-48H,1-8,13-16,25-28,37-40,49-52H2;7-8,11-14,19-26,29-32H,1-6,9-10,15-18,27-28,33-36H2;5,8-9,12-19,22-23,30H,1-4,6-7,10-11,20-21,24-25H2;7*1H/q+4;+2;+1;;;;;;;/b58-57+;42-41+;32-31+;;;;;;;
InChIKeyAYNZTJGACFQDSX-QKPAKTPMSA-N
XLogP32.78
TPSA129.55 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds61
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002503.24
LogP ≤ 532.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[[4-(azepan-1-yl)phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-(azepan-1-yl)phenyl]diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-[bis(6-pyridin-1-ium-1-ylhexyl)amino]phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;heptahydrobromide with MolForge

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Related Compounds

4-[(4-nitrophenyl)diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline
CID 157242607
2-[4-[4-[[1-[3-[3-[3-[2-[[4-[4-[bis(2-hydroxyethyl)amino]anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]anilino]-N-(2-hydroxyethyl)anilino]ethanol;methane;4-[[1-[3-[3-[3-[2-[[4-(4-pyrrolidin-1-ylanilino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline
CID 158090128
N-heptyl-4-piperidin-1-ylaniline
CID 43715656
6-(4-piperidin-1-ylanilino)hexan-1-ol
CID 103867999
N'-(4-piperidin-1-ylphenyl)hexane-1,6-diamine
CID 83949113
phenyl-[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazene
CID 19011238
N-hexyl-4-pyrrolidin-1-ylaniline
CID 43228680
N'-[4-(4-piperidin-1-ylphenyl)phenyl]pentane-1,5-diamine
CID 59230134
5-(4-piperidin-1-ylanilino)pentanenitrile
CID 63179154
3-[4-[[4-(dioctylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
CID 86344000
N',N'-diethyl-N-(4-piperidin-1-ylphenyl)ethane-1,2-diamine
CID 63179252
N-octadecyl-4-phenyldiazenylaniline
CID 15787928

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(azepan-1-yl)phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-(azepan-1-yl)phenyl]diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-[bis(6-pyridin-1-ium-1-ylhexyl)amino]phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;heptahydrobromide?
The IUPAC name of 4-[[4-(azepan-1-yl)phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-(azepan-1-yl)phenyl]diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-[bis(6-pyridin-1-ium-1-ylhexyl)amino]phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;heptahydrobromide (CID 158104699) is 4-[[4-(azepan-1-yl)phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-(azepan-1-yl)phenyl]diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-[bis(6-pyridin-1-ium-1-ylhexyl)amino]phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;heptahydrobromide.
What is the SMILES notation for 4-[[4-(azepan-1-yl)phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-(azepan-1-yl)phenyl]diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-[bis(6-pyridin-1-ium-1-ylhexyl)amino]phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;heptahydrobromide?
The canonical SMILES for 4-[[4-(azepan-1-yl)phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-(azepan-1-yl)phenyl]diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-[bis(6-pyridin-1-ium-1-ylhexyl)amino]phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;heptahydrobromide is Br.Br.Br.Br.Br.Br.Br.c1cc[n+](CCCCCCN(CCCCCC[n+]2ccccc2)c2ccc(/N=N/c3ccc(N(CCCCCC[n+]4ccccc4)CCCCCC[n+]4ccccc4)cc3)cc2)cc1.c1cc[n+](CCCCCCN(CCCCCC[n+]2ccccc2)c2ccc(/N=N/c3ccc(N4CCCCCC4)cc3)cc2)cc1.c1cc[n+](CCCCCCNc2ccc(/N=N/c3ccc(N4CCCCCC4)cc3)cc2)cc1.
What is the InChIKey of 4-[[4-(azepan-1-yl)phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-(azepan-1-yl)phenyl]diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-[bis(6-pyridin-1-ium-1-ylhexyl)amino]phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;heptahydrobromide?
The InChIKey is AYNZTJGACFQDSX-QKPAKTPMSA-N. The full InChI is InChI=1S/C56H76N8.C40H54N6.C29H38N5.7BrH/c1(13-37-59-41-17-9-18-42-59)5-25-49-63(50-26-6-2-14-38-60-43-19-10-20-44-60)55-33-29-53(30-34-55)57-58-54-31-35-56(36-32-54)64(51-27-7-3-15-39-61-45-21-11-22-46-61)52-28-8-4-16-40-62-47-23-12-24-48-62;1(9-27-43-29-11-7-12-30-43)3-15-33-45(34-16-4-2-10-28-44-31-13-8-14-32-44)39-23-19-37(20-24-39)41-42-38-21-25-40(26-22-38)46-35-17-5-6-18-36-46;1(2-7-21-33-22-8-5-9-23-33)6-20-30-26-12-14-27(15-13-26)31-32-28-16-18-29(19-17-28)34-24-10-3-4-11-25-34;;;;;;;/h9-12,17-24,29-36,41-48H,1-8,13-16,25-28,37-40,49-52H2;7-8,11-14,19-26,29-32H,1-6,9-10,15-18,27-28,33-36H2;5,8-9,12-19,22-23,30H,1-4,6-7,10-11,20-21,24-25H2;7*1H/q+4;+2;+1;;;;;;;/b58-57+;42-41+;32-31+;;;;;;;.
What are the key properties of 4-[[4-(azepan-1-yl)phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-(azepan-1-yl)phenyl]diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-[bis(6-pyridin-1-ium-1-ylhexyl)amino]phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;heptahydrobromide?
4-[[4-(azepan-1-yl)phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-(azepan-1-yl)phenyl]diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-[bis(6-pyridin-1-ium-1-ylhexyl)amino]phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;heptahydrobromide has a molecular weight of 2503.24 g/mol, XLogP of 32.78, 61 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(azepan-1-yl)phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-(azepan-1-yl)phenyl]diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline;4-[[4-[bis(6-pyridin-1-ium-1-ylhexyl)amino]phenyl]diazenyl]-N,N-bis(6-pyridin-1-ium-1-ylhexyl)aniline;heptahydrobromide is sourced from PubChem (CID 158104699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).