N-[[3,5-bis[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]-N'-(9-ethylcarbazol-3-yl)propane-1,3-diamine

C60H69N9 — CID 10373569

IUPACN-[[3,5-bis[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]-N'-(9-ethylcarbazol-3-yl)propane-1,3-diamine
SMILESCCn1c2ccccc2c2cc(NCCCNCc3cc(CNCCCNc4ccc5c(c4)c4ccccc4n5CC)cc(CNCCCNc4ccc5c(c4)c4ccccc4n5CC)c3)ccc21
InChIInChI=1S/C60H69N9/c1-4-67-55-19-10-7-16-49(55)52-37-46(22-25-58(52)67)64-31-13-28-61-40-43-34-44(41-62-29-14-32-65-47-23-26-59-53(38-47)50-17-8-11-20-56(50)68(59)5-2)36-45(35-43)42-63-30-15-33-66-48-24-27-60-54(39-48)51-18-9-12-21-57(51)69(60)6-3/h7-12,16-27,34-39,61-66H,4-6,13-15,28-33,40-42H2,1-3H3
InChIKeyYEVSCHIVIAUYNF-UHFFFAOYSA-N
MW916.27 g/mol
LogP12.85
Rot. Bonds24

About N-[[3,5-bis[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]-N'-(9-ethylcarbazol-3-yl)propane-1,3-diamine

N-[[3,5-bis[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]-N'-(9-ethylcarbazol-3-yl)propane-1,3-diamine (PubChem CID 10373569) has the molecular formula C60H69N9 and a molecular weight of 916.27 g/mol. Its IUPAC name is N-[[3,5-bis[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]-N'-(9-ethylcarbazol-3-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN-[[3,5-bis[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]-N'-(9-ethylcarbazol-3-yl)propane-1,3-diamine
PubChem CID10373569
Molecular FormulaC60H69N9
Molecular Weight916.27 g/mol
Exact Mass915.57
IUPAC NameN-[[3,5-bis[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]-N'-(9-ethylcarbazol-3-yl)propane-1,3-diamine
SMILESCCn1c2ccccc2c2cc(NCCCNCc3cc(CNCCCNc4ccc5c(c4)c4ccccc4n5CC)cc(CNCCCNc4ccc5c(c4)c4ccccc4n5CC)c3)ccc21
InChIInChI=1S/C60H69N9/c1-4-67-55-19-10-7-16-49(55)52-37-46(22-25-58(52)67)64-31-13-28-61-40-43-34-44(41-62-29-14-32-65-47-23-26-59-53(38-47)50-17-8-11-20-56(50)68(59)5-2)36-45(35-43)42-63-30-15-33-66-48-24-27-60-54(39-48)51-18-9-12-21-57(51)69(60)6-3/h7-12,16-27,34-39,61-66H,4-6,13-15,28-33,40-42H2,1-3H3
InChIKeyYEVSCHIVIAUYNF-UHFFFAOYSA-N
XLogP12.85
TPSA86.97 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.27
LogP ≤ 512.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N'-(9-ethylcarbazol-3-yl)-N-[[3-[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]propane-1,3-diamine;oxalic acid
CID 170909065
9-ethyl-N-[(2-fluorophenyl)methyl]carbazol-3-amine
CID 22664102
N-[(9-ethylcarbazol-3-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4722587
9-ethyl-N-[(2,3,6-trifluorophenyl)methyl]carbazol-3-amine
CID 22664263
N',N'-dibutyl-N-[(9-ethylcarbazol-3-yl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214739
N-[(9-ethylcarbazol-3-yl)methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332553
N-[(9-ethylcarbazol-3-yl)methyl]-1-naphthalen-2-ylmethanamine
CID 164792573
N-[(9-ethylcarbazol-3-yl)methyl]-3-purin-9-ylpropan-1-amine
CID 175455395
N-[3-[(9-ethylcarbazol-3-yl)methylamino]propyl]-1H-indole-2-carboxamide
CID 175455610
N-(9-ethylcarbazol-3-yl)-4-(methylamino)butanamide
CID 119672985
N-(9-ethylcarbazol-3-yl)-2-sulfanylacetamide
CID 54424608
N-[(1E)-buta-1,3-dienyl]-9-ethylcarbazol-3-amine
CID 144914531

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]-N'-(9-ethylcarbazol-3-yl)propane-1,3-diamine?
The IUPAC name of N-[[3,5-bis[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]-N'-(9-ethylcarbazol-3-yl)propane-1,3-diamine (CID 10373569) is N-[[3,5-bis[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]-N'-(9-ethylcarbazol-3-yl)propane-1,3-diamine.
What is the SMILES notation for N-[[3,5-bis[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]-N'-(9-ethylcarbazol-3-yl)propane-1,3-diamine?
The canonical SMILES for N-[[3,5-bis[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]-N'-(9-ethylcarbazol-3-yl)propane-1,3-diamine is CCn1c2ccccc2c2cc(NCCCNCc3cc(CNCCCNc4ccc5c(c4)c4ccccc4n5CC)cc(CNCCCNc4ccc5c(c4)c4ccccc4n5CC)c3)ccc21.
What is the InChIKey of N-[[3,5-bis[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]-N'-(9-ethylcarbazol-3-yl)propane-1,3-diamine?
The InChIKey is YEVSCHIVIAUYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H69N9/c1-4-67-55-19-10-7-16-49(55)52-37-46(22-25-58(52)67)64-31-13-28-61-40-43-34-44(41-62-29-14-32-65-47-23-26-59-53(38-47)50-17-8-11-20-56(50)68(59)5-2)36-45(35-43)42-63-30-15-33-66-48-24-27-60-54(39-48)51-18-9-12-21-57(51)69(60)6-3/h7-12,16-27,34-39,61-66H,4-6,13-15,28-33,40-42H2,1-3H3.
What are the key properties of N-[[3,5-bis[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]-N'-(9-ethylcarbazol-3-yl)propane-1,3-diamine?
N-[[3,5-bis[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]-N'-(9-ethylcarbazol-3-yl)propane-1,3-diamine has a molecular weight of 916.27 g/mol, XLogP of 12.85, 24 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]-N'-(9-ethylcarbazol-3-yl)propane-1,3-diamine is sourced from PubChem (CID 10373569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).