4,8-dianilino-6-(heptylamino)-2-heptylimino-5-hydroxynaphthalen-1-one

C36H46N4O2 — CID 137225778

IUPAC4,8-dianilino-6-(heptylamino)-2-heptylimino-5-hydroxynaphthalen-1-one
SMILESCCCCCCC/N=C1\C=C(Nc2ccccc2)c2c(O)c(NCCCCCCC)cc(Nc3ccccc3)c2C1=O
InChIInChI=1S/C36H46N4O2/c1-3-5-7-9-17-23-37-31-25-29(39-27-19-13-11-14-20-27)34-33(35(31)41)30(40-28-21-15-12-16-22-28)26-32(36(34)42)38-24-18-10-8-6-4-2/h11-16,19-22,25-26,37,39-41H,3-10,17-18,23-24H2,1-2H3/b38-32+
InChIKeyKAXPABCBOUHFBY-WAQNPYFYSA-N
MW566.79 g/mol
LogP9.58
Rot. Bonds17

About 4,8-dianilino-6-(heptylamino)-2-heptylimino-5-hydroxynaphthalen-1-one

4,8-dianilino-6-(heptylamino)-2-heptylimino-5-hydroxynaphthalen-1-one (PubChem CID 137225778) has the molecular formula C36H46N4O2 and a molecular weight of 566.79 g/mol. Its IUPAC name is 4,8-dianilino-6-(heptylamino)-2-heptylimino-5-hydroxynaphthalen-1-one.

Molecular Properties

Compound Name4,8-dianilino-6-(heptylamino)-2-heptylimino-5-hydroxynaphthalen-1-one
PubChem CID137225778
Molecular FormulaC36H46N4O2
Molecular Weight566.79 g/mol
Exact Mass566.36
IUPAC Name4,8-dianilino-6-(heptylamino)-2-heptylimino-5-hydroxynaphthalen-1-one
SMILESCCCCCCC/N=C1\C=C(Nc2ccccc2)c2c(O)c(NCCCCCCC)cc(Nc3ccccc3)c2C1=O
InChIInChI=1S/C36H46N4O2/c1-3-5-7-9-17-23-37-31-25-29(39-27-19-13-11-14-20-27)34-33(35(31)41)30(40-28-21-15-12-16-22-28)26-32(36(34)42)38-24-18-10-8-6-4-2/h11-16,19-22,25-26,37,39-41H,3-10,17-18,23-24H2,1-2H3/b38-32+
InChIKeyKAXPABCBOUHFBY-WAQNPYFYSA-N
XLogP9.58
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.79
LogP ≤ 59.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

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N-heptylaniline;hydrate
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CID 172547669
N-butyl-3-butyliminoinden-1-amine
CID 3269589
2-(tetradecylamino)benzoic acid
CID 15090293
5-hydroxy-4-(pentylamino)naphthalene-1,7-disulfonic acid
CID 88684321
N-octadecyl-4-phenyldiazenylaniline
CID 15787928

Frequently Asked Questions

What is the IUPAC name of 4,8-dianilino-6-(heptylamino)-2-heptylimino-5-hydroxynaphthalen-1-one?
The IUPAC name of 4,8-dianilino-6-(heptylamino)-2-heptylimino-5-hydroxynaphthalen-1-one (CID 137225778) is 4,8-dianilino-6-(heptylamino)-2-heptylimino-5-hydroxynaphthalen-1-one.
What is the SMILES notation for 4,8-dianilino-6-(heptylamino)-2-heptylimino-5-hydroxynaphthalen-1-one?
The canonical SMILES for 4,8-dianilino-6-(heptylamino)-2-heptylimino-5-hydroxynaphthalen-1-one is CCCCCCC/N=C1\C=C(Nc2ccccc2)c2c(O)c(NCCCCCCC)cc(Nc3ccccc3)c2C1=O.
What is the InChIKey of 4,8-dianilino-6-(heptylamino)-2-heptylimino-5-hydroxynaphthalen-1-one?
The InChIKey is KAXPABCBOUHFBY-WAQNPYFYSA-N. The full InChI is InChI=1S/C36H46N4O2/c1-3-5-7-9-17-23-37-31-25-29(39-27-19-13-11-14-20-27)34-33(35(31)41)30(40-28-21-15-12-16-22-28)26-32(36(34)42)38-24-18-10-8-6-4-2/h11-16,19-22,25-26,37,39-41H,3-10,17-18,23-24H2,1-2H3/b38-32+.
What are the key properties of 4,8-dianilino-6-(heptylamino)-2-heptylimino-5-hydroxynaphthalen-1-one?
4,8-dianilino-6-(heptylamino)-2-heptylimino-5-hydroxynaphthalen-1-one has a molecular weight of 566.79 g/mol, XLogP of 9.58, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dianilino-6-(heptylamino)-2-heptylimino-5-hydroxynaphthalen-1-one is sourced from PubChem (CID 137225778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).