1-N,3-N-bis[2,5-bis[4-(dimethylamino)phenyl]-3-methylphenyl]-1-N,3-N-dihexylbenzene-1,3-diamine

C64H80N6 — CID 118631004

IUPAC1-N,3-N-bis[2,5-bis[4-(dimethylamino)phenyl]-3-methylphenyl]-1-N,3-N-dihexylbenzene-1,3-diamine
SMILESCCCCCCN(c1cccc(N(CCCCCC)c2cc(-c3ccc(N(C)C)cc3)cc(C)c2-c2ccc(N(C)C)cc2)c1)c1cc(-c2ccc(N(C)C)cc2)cc(C)c1-c1ccc(N(C)C)cc1
InChIInChI=1S/C64H80N6/c1-13-15-17-19-40-69(61-44-53(49-24-32-55(33-25-49)65(5)6)42-47(3)63(61)51-28-36-57(37-29-51)67(9)10)59-22-21-23-60(46-59)70(41-20-18-16-14-2)62-45-54(50-26-34-56(35-27-50)66(7)8)43-48(4)64(62)52-30-38-58(39-31-52)68(11)12/h21-39,42-46H,13-20,40-41H2,1-12H3
InChIKeyDLUAPPZUSQFCIX-UHFFFAOYSA-N
MW933.39 g/mol
LogP16.67
Rot. Bonds22

About 1-N,3-N-bis[2,5-bis[4-(dimethylamino)phenyl]-3-methylphenyl]-1-N,3-N-dihexylbenzene-1,3-diamine

1-N,3-N-bis[2,5-bis[4-(dimethylamino)phenyl]-3-methylphenyl]-1-N,3-N-dihexylbenzene-1,3-diamine (PubChem CID 118631004) has the molecular formula C64H80N6 and a molecular weight of 933.39 g/mol. Its IUPAC name is 1-N,3-N-bis[2,5-bis[4-(dimethylamino)phenyl]-3-methylphenyl]-1-N,3-N-dihexylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-bis[2,5-bis[4-(dimethylamino)phenyl]-3-methylphenyl]-1-N,3-N-dihexylbenzene-1,3-diamine
PubChem CID118631004
Molecular FormulaC64H80N6
Molecular Weight933.39 g/mol
Exact Mass932.64
IUPAC Name1-N,3-N-bis[2,5-bis[4-(dimethylamino)phenyl]-3-methylphenyl]-1-N,3-N-dihexylbenzene-1,3-diamine
SMILESCCCCCCN(c1cccc(N(CCCCCC)c2cc(-c3ccc(N(C)C)cc3)cc(C)c2-c2ccc(N(C)C)cc2)c1)c1cc(-c2ccc(N(C)C)cc2)cc(C)c1-c1ccc(N(C)C)cc1
InChIInChI=1S/C64H80N6/c1-13-15-17-19-40-69(61-44-53(49-24-32-55(33-25-49)65(5)6)42-47(3)63(61)51-28-36-57(37-29-51)67(9)10)59-22-21-23-60(46-59)70(41-20-18-16-14-2)62-45-54(50-26-34-56(35-27-50)66(7)8)43-48(4)64(62)52-30-38-58(39-31-52)68(11)12/h21-39,42-46H,13-20,40-41H2,1-12H3
InChIKeyDLUAPPZUSQFCIX-UHFFFAOYSA-N
XLogP16.67
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.39
LogP ≤ 516.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[2,5-bis[4-(dimethylamino)phenyl]-3-methylphenyl]-1-N,3-N-dihexylbenzene-1,3-diamine?
The IUPAC name of 1-N,3-N-bis[2,5-bis[4-(dimethylamino)phenyl]-3-methylphenyl]-1-N,3-N-dihexylbenzene-1,3-diamine (CID 118631004) is 1-N,3-N-bis[2,5-bis[4-(dimethylamino)phenyl]-3-methylphenyl]-1-N,3-N-dihexylbenzene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-bis[2,5-bis[4-(dimethylamino)phenyl]-3-methylphenyl]-1-N,3-N-dihexylbenzene-1,3-diamine?
The canonical SMILES for 1-N,3-N-bis[2,5-bis[4-(dimethylamino)phenyl]-3-methylphenyl]-1-N,3-N-dihexylbenzene-1,3-diamine is CCCCCCN(c1cccc(N(CCCCCC)c2cc(-c3ccc(N(C)C)cc3)cc(C)c2-c2ccc(N(C)C)cc2)c1)c1cc(-c2ccc(N(C)C)cc2)cc(C)c1-c1ccc(N(C)C)cc1.
What is the InChIKey of 1-N,3-N-bis[2,5-bis[4-(dimethylamino)phenyl]-3-methylphenyl]-1-N,3-N-dihexylbenzene-1,3-diamine?
The InChIKey is DLUAPPZUSQFCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H80N6/c1-13-15-17-19-40-69(61-44-53(49-24-32-55(33-25-49)65(5)6)42-47(3)63(61)51-28-36-57(37-29-51)67(9)10)59-22-21-23-60(46-59)70(41-20-18-16-14-2)62-45-54(50-26-34-56(35-27-50)66(7)8)43-48(4)64(62)52-30-38-58(39-31-52)68(11)12/h21-39,42-46H,13-20,40-41H2,1-12H3.
What are the key properties of 1-N,3-N-bis[2,5-bis[4-(dimethylamino)phenyl]-3-methylphenyl]-1-N,3-N-dihexylbenzene-1,3-diamine?
1-N,3-N-bis[2,5-bis[4-(dimethylamino)phenyl]-3-methylphenyl]-1-N,3-N-dihexylbenzene-1,3-diamine has a molecular weight of 933.39 g/mol, XLogP of 16.67, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[2,5-bis[4-(dimethylamino)phenyl]-3-methylphenyl]-1-N,3-N-dihexylbenzene-1,3-diamine is sourced from PubChem (CID 118631004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).