butyl-[4-[(3-chlorophenyl)-[4-[ethyl-[3-(3-sulfanylbutoxy)butyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(3-hydroxybutyl)azanium

C37H52ClN2O2S+ — CID 170745278

IUPACbutyl-[4-[(3-chlorophenyl)-[4-[ethyl-[3-(3-sulfanylbutoxy)butyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(3-hydroxybutyl)azanium
SMILESCCCC[N+](CCC(C)O)=C1C=CC(=C(c2ccc(N(CC)CCC(C)OCCC(C)S)cc2)c2cccc(Cl)c2)C=C1
InChIInChI=1S/C37H51ClN2O2S/c1-6-8-23-40(24-20-28(3)41)36-18-14-32(15-19-36)37(33-10-9-11-34(38)27-33)31-12-16-35(17-13-31)39(7-2)25-21-29(4)42-26-22-30(5)43/h9-19,27-30,41H,6-8,20-26H2,1-5H3/p+1
InChIKeyWAKVOPFDTQAZIW-UHFFFAOYSA-O
MW624.36 g/mol
LogP8.62
Rot. Bonds17

About butyl-[4-[(3-chlorophenyl)-[4-[ethyl-[3-(3-sulfanylbutoxy)butyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(3-hydroxybutyl)azanium

butyl-[4-[(3-chlorophenyl)-[4-[ethyl-[3-(3-sulfanylbutoxy)butyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(3-hydroxybutyl)azanium (PubChem CID 170745278) has the molecular formula C37H52ClN2O2S+ and a molecular weight of 624.36 g/mol. Its IUPAC name is butyl-[4-[(3-chlorophenyl)-[4-[ethyl-[3-(3-sulfanylbutoxy)butyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(3-hydroxybutyl)azanium.

Molecular Properties

Compound Namebutyl-[4-[(3-chlorophenyl)-[4-[ethyl-[3-(3-sulfanylbutoxy)butyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(3-hydroxybutyl)azanium
PubChem CID170745278
Molecular FormulaC37H52ClN2O2S+
Molecular Weight624.36 g/mol
Exact Mass623.34
IUPAC Namebutyl-[4-[(3-chlorophenyl)-[4-[ethyl-[3-(3-sulfanylbutoxy)butyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(3-hydroxybutyl)azanium
SMILESCCCC[N+](CCC(C)O)=C1C=CC(=C(c2ccc(N(CC)CCC(C)OCCC(C)S)cc2)c2cccc(Cl)c2)C=C1
InChIInChI=1S/C37H51ClN2O2S/c1-6-8-23-40(24-20-28(3)41)36-18-14-32(15-19-36)37(33-10-9-11-34(38)27-33)31-12-16-35(17-13-31)39(7-2)25-21-29(4)42-26-22-30(5)43/h9-19,27-30,41H,6-8,20-26H2,1-5H3/p+1
InChIKeyWAKVOPFDTQAZIW-UHFFFAOYSA-O
XLogP8.62
TPSA35.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.36
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl-[4-[(3-chlorophenyl)-[4-[ethyl-[3-(3-sulfanylbutoxy)butyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(3-hydroxybutyl)azanium?
The IUPAC name of butyl-[4-[(3-chlorophenyl)-[4-[ethyl-[3-(3-sulfanylbutoxy)butyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(3-hydroxybutyl)azanium (CID 170745278) is butyl-[4-[(3-chlorophenyl)-[4-[ethyl-[3-(3-sulfanylbutoxy)butyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(3-hydroxybutyl)azanium.
What is the SMILES notation for butyl-[4-[(3-chlorophenyl)-[4-[ethyl-[3-(3-sulfanylbutoxy)butyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(3-hydroxybutyl)azanium?
The canonical SMILES for butyl-[4-[(3-chlorophenyl)-[4-[ethyl-[3-(3-sulfanylbutoxy)butyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(3-hydroxybutyl)azanium is CCCC[N+](CCC(C)O)=C1C=CC(=C(c2ccc(N(CC)CCC(C)OCCC(C)S)cc2)c2cccc(Cl)c2)C=C1.
What is the InChIKey of butyl-[4-[(3-chlorophenyl)-[4-[ethyl-[3-(3-sulfanylbutoxy)butyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(3-hydroxybutyl)azanium?
The InChIKey is WAKVOPFDTQAZIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H51ClN2O2S/c1-6-8-23-40(24-20-28(3)41)36-18-14-32(15-19-36)37(33-10-9-11-34(38)27-33)31-12-16-35(17-13-31)39(7-2)25-21-29(4)42-26-22-30(5)43/h9-19,27-30,41H,6-8,20-26H2,1-5H3/p+1.
What are the key properties of butyl-[4-[(3-chlorophenyl)-[4-[ethyl-[3-(3-sulfanylbutoxy)butyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(3-hydroxybutyl)azanium?
butyl-[4-[(3-chlorophenyl)-[4-[ethyl-[3-(3-sulfanylbutoxy)butyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(3-hydroxybutyl)azanium has a molecular weight of 624.36 g/mol, XLogP of 8.62, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[4-[(3-chlorophenyl)-[4-[ethyl-[3-(3-sulfanylbutoxy)butyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(3-hydroxybutyl)azanium is sourced from PubChem (CID 170745278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).