4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-N-phenylnaphthalen-1-amine;bis(heptanedioic acid)

C47H58N4O8 — CID 170846085

IUPAC4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-N-phenylnaphthalen-1-amine;bis(heptanedioic acid)
SMILESCN(C)c1ccc(C(=C2C=CC(CN)(CN)C=C2)c2ccc(Nc3ccccc3)c3ccccc23)cc1.O=C(O)CCCCCC(=O)O.O=C(O)CCCCCC(=O)O
InChIInChI=1S/C33H34N4.2C7H12O4/c1-37(2)27-14-12-24(13-15-27)32(25-18-20-33(22-34,23-35)21-19-25)30-16-17-31(29-11-7-6-10-28(29)30)36-26-8-4-3-5-9-26;2*8-6(9)4-2-1-3-5-7(10)11/h3-21,36H,22-23,34-35H2,1-2H3;2*1-5H2,(H,8,9)(H,10,11)
InChIKeyQWCCEGZOGRMDBO-UHFFFAOYSA-N
MW807.00 g/mol
LogP8.69
Rot. Bonds19

About 4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-N-phenylnaphthalen-1-amine;bis(heptanedioic acid)

4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-N-phenylnaphthalen-1-amine;bis(heptanedioic acid) (PubChem CID 170846085) has the molecular formula C47H58N4O8 and a molecular weight of 807.00 g/mol. Its IUPAC name is 4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-N-phenylnaphthalen-1-amine;bis(heptanedioic acid).

Molecular Properties

Compound Name4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-N-phenylnaphthalen-1-amine;bis(heptanedioic acid)
PubChem CID170846085
Molecular FormulaC47H58N4O8
Molecular Weight807.00 g/mol
Exact Mass806.43
IUPAC Name4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-N-phenylnaphthalen-1-amine;bis(heptanedioic acid)
SMILESCN(C)c1ccc(C(=C2C=CC(CN)(CN)C=C2)c2ccc(Nc3ccccc3)c3ccccc23)cc1.O=C(O)CCCCCC(=O)O.O=C(O)CCCCCC(=O)O
InChIInChI=1S/C33H34N4.2C7H12O4/c1-37(2)27-14-12-24(13-15-27)32(25-18-20-33(22-34,23-35)21-19-25)30-16-17-31(29-11-7-6-10-28(29)30)36-26-8-4-3-5-9-26;2*8-6(9)4-2-1-3-5-7(10)11/h3-21,36H,22-23,34-35H2,1-2H3;2*1-5H2,(H,8,9)(H,10,11)
InChIKeyQWCCEGZOGRMDBO-UHFFFAOYSA-N
XLogP8.69
TPSA216.51 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.00
LogP ≤ 58.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-N-phenylnaphthalen-1-amine;bis(heptanedioic acid)?
The IUPAC name of 4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-N-phenylnaphthalen-1-amine;bis(heptanedioic acid) (CID 170846085) is 4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-N-phenylnaphthalen-1-amine;bis(heptanedioic acid).
What is the SMILES notation for 4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-N-phenylnaphthalen-1-amine;bis(heptanedioic acid)?
The canonical SMILES for 4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-N-phenylnaphthalen-1-amine;bis(heptanedioic acid) is CN(C)c1ccc(C(=C2C=CC(CN)(CN)C=C2)c2ccc(Nc3ccccc3)c3ccccc23)cc1.O=C(O)CCCCCC(=O)O.O=C(O)CCCCCC(=O)O.
What is the InChIKey of 4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-N-phenylnaphthalen-1-amine;bis(heptanedioic acid)?
The InChIKey is QWCCEGZOGRMDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4.2C7H12O4/c1-37(2)27-14-12-24(13-15-27)32(25-18-20-33(22-34,23-35)21-19-25)30-16-17-31(29-11-7-6-10-28(29)30)36-26-8-4-3-5-9-26;2*8-6(9)4-2-1-3-5-7(10)11/h3-21,36H,22-23,34-35H2,1-2H3;2*1-5H2,(H,8,9)(H,10,11).
What are the key properties of 4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-N-phenylnaphthalen-1-amine;bis(heptanedioic acid)?
4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-N-phenylnaphthalen-1-amine;bis(heptanedioic acid) has a molecular weight of 807.00 g/mol, XLogP of 8.69, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-N-phenylnaphthalen-1-amine;bis(heptanedioic acid) is sourced from PubChem (CID 170846085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).