N-[4-[2-amino-3-(hexan-2-ylideneamino)-4-methylquinolin-6-yl]piperazin-1-yl]-N-(2,2-dimethylpentyl)thiohydroxylamine;butane;N-(5-ethynylcyclohexa-1,5-dien-1-yl)formamide;N-methylhexan-1-amine

C47H80N8OS — CID 155696731

IUPACN-[4-[2-amino-3-(hexan-2-ylideneamino)-4-methylquinolin-6-yl]piperazin-1-yl]-N-(2,2-dimethylpentyl)thiohydroxylamine;butane;N-(5-ethynylcyclohexa-1,5-dien-1-yl)formamide;N-methylhexan-1-amine
SMILESC#CC1=CC(NC=O)=CCC1.CCCC.CCCC/C(C)=N/c1c(N)nc2ccc(N3CCN(N(S)CC(C)(C)CCC)CC3)cc2c1C.CCCCCCNC
InChIInChI=1S/C27H44N6S.C9H9NO.C7H17N.C4H10/c1-7-9-10-20(3)29-25-21(4)23-18-22(11-12-24(23)30-26(25)28)31-14-16-32(17-15-31)33(34)19-27(5,6)13-8-2;1-2-8-4-3-5-9(6-8)10-7-11;1-3-4-5-6-7-8-2;1-3-4-2/h11-12,18,34H,7-10,13-17,19H2,1-6H3,(H2,28,30);1,5-7H,3-4H2,(H,10,11);8H,3-7H2,1-2H3;3-4H2,1-2H3/b29-20+;;;
InChIKeyFLKQQOPCFVLIAB-SGDQBUJHSA-N
MW805.28 g/mol
LogP10.98
Rot. Bonds18

About N-[4-[2-amino-3-(hexan-2-ylideneamino)-4-methylquinolin-6-yl]piperazin-1-yl]-N-(2,2-dimethylpentyl)thiohydroxylamine;butane;N-(5-ethynylcyclohexa-1,5-dien-1-yl)formamide;N-methylhexan-1-amine

N-[4-[2-amino-3-(hexan-2-ylideneamino)-4-methylquinolin-6-yl]piperazin-1-yl]-N-(2,2-dimethylpentyl)thiohydroxylamine;butane;N-(5-ethynylcyclohexa-1,5-dien-1-yl)formamide;N-methylhexan-1-amine (PubChem CID 155696731) has the molecular formula C47H80N8OS and a molecular weight of 805.28 g/mol. Its IUPAC name is N-[4-[2-amino-3-(hexan-2-ylideneamino)-4-methylquinolin-6-yl]piperazin-1-yl]-N-(2,2-dimethylpentyl)thiohydroxylamine;butane;N-(5-ethynylcyclohexa-1,5-dien-1-yl)formamide;N-methylhexan-1-amine.

Molecular Properties

Compound NameN-[4-[2-amino-3-(hexan-2-ylideneamino)-4-methylquinolin-6-yl]piperazin-1-yl]-N-(2,2-dimethylpentyl)thiohydroxylamine;butane;N-(5-ethynylcyclohexa-1,5-dien-1-yl)formamide;N-methylhexan-1-amine
PubChem CID155696731
Molecular FormulaC47H80N8OS
Molecular Weight805.28 g/mol
Exact Mass804.62
IUPAC NameN-[4-[2-amino-3-(hexan-2-ylideneamino)-4-methylquinolin-6-yl]piperazin-1-yl]-N-(2,2-dimethylpentyl)thiohydroxylamine;butane;N-(5-ethynylcyclohexa-1,5-dien-1-yl)formamide;N-methylhexan-1-amine
SMILESC#CC1=CC(NC=O)=CCC1.CCCC.CCCC/C(C)=N/c1c(N)nc2ccc(N3CCN(N(S)CC(C)(C)CCC)CC3)cc2c1C.CCCCCCNC
InChIInChI=1S/C27H44N6S.C9H9NO.C7H17N.C4H10/c1-7-9-10-20(3)29-25-21(4)23-18-22(11-12-24(23)30-26(25)28)31-14-16-32(17-15-31)33(34)19-27(5,6)13-8-2;1-2-8-4-3-5-9(6-8)10-7-11;1-3-4-5-6-7-8-2;1-3-4-2/h11-12,18,34H,7-10,13-17,19H2,1-6H3,(H2,28,30);1,5-7H,3-4H2,(H,10,11);8H,3-7H2,1-2H3;3-4H2,1-2H3/b29-20+;;;
InChIKeyFLKQQOPCFVLIAB-SGDQBUJHSA-N
XLogP10.98
TPSA102.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.28
LogP ≤ 510.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[4-[2-amino-3-(hexan-2-ylideneamino)-4-methylquinolin-6-yl]piperazin-1-yl]-N-(2,2-dimethylpentyl)thiohydroxylamine;butane;N-(5-ethynylcyclohexa-1,5-dien-1-yl)formamide;N-methylhexan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-amino-3-(hexan-2-ylideneamino)-4-methylquinolin-6-yl]piperazin-1-yl]-N-(2,2-dimethylpentyl)thiohydroxylamine;butane;N-(5-ethynylcyclohexa-1,5-dien-1-yl)formamide;N-methylhexan-1-amine?
The IUPAC name of N-[4-[2-amino-3-(hexan-2-ylideneamino)-4-methylquinolin-6-yl]piperazin-1-yl]-N-(2,2-dimethylpentyl)thiohydroxylamine;butane;N-(5-ethynylcyclohexa-1,5-dien-1-yl)formamide;N-methylhexan-1-amine (CID 155696731) is N-[4-[2-amino-3-(hexan-2-ylideneamino)-4-methylquinolin-6-yl]piperazin-1-yl]-N-(2,2-dimethylpentyl)thiohydroxylamine;butane;N-(5-ethynylcyclohexa-1,5-dien-1-yl)formamide;N-methylhexan-1-amine.
What is the SMILES notation for N-[4-[2-amino-3-(hexan-2-ylideneamino)-4-methylquinolin-6-yl]piperazin-1-yl]-N-(2,2-dimethylpentyl)thiohydroxylamine;butane;N-(5-ethynylcyclohexa-1,5-dien-1-yl)formamide;N-methylhexan-1-amine?
The canonical SMILES for N-[4-[2-amino-3-(hexan-2-ylideneamino)-4-methylquinolin-6-yl]piperazin-1-yl]-N-(2,2-dimethylpentyl)thiohydroxylamine;butane;N-(5-ethynylcyclohexa-1,5-dien-1-yl)formamide;N-methylhexan-1-amine is C#CC1=CC(NC=O)=CCC1.CCCC.CCCC/C(C)=N/c1c(N)nc2ccc(N3CCN(N(S)CC(C)(C)CCC)CC3)cc2c1C.CCCCCCNC.
What is the InChIKey of N-[4-[2-amino-3-(hexan-2-ylideneamino)-4-methylquinolin-6-yl]piperazin-1-yl]-N-(2,2-dimethylpentyl)thiohydroxylamine;butane;N-(5-ethynylcyclohexa-1,5-dien-1-yl)formamide;N-methylhexan-1-amine?
The InChIKey is FLKQQOPCFVLIAB-SGDQBUJHSA-N. The full InChI is InChI=1S/C27H44N6S.C9H9NO.C7H17N.C4H10/c1-7-9-10-20(3)29-25-21(4)23-18-22(11-12-24(23)30-26(25)28)31-14-16-32(17-15-31)33(34)19-27(5,6)13-8-2;1-2-8-4-3-5-9(6-8)10-7-11;1-3-4-5-6-7-8-2;1-3-4-2/h11-12,18,34H,7-10,13-17,19H2,1-6H3,(H2,28,30);1,5-7H,3-4H2,(H,10,11);8H,3-7H2,1-2H3;3-4H2,1-2H3/b29-20+;;;.
What are the key properties of N-[4-[2-amino-3-(hexan-2-ylideneamino)-4-methylquinolin-6-yl]piperazin-1-yl]-N-(2,2-dimethylpentyl)thiohydroxylamine;butane;N-(5-ethynylcyclohexa-1,5-dien-1-yl)formamide;N-methylhexan-1-amine?
N-[4-[2-amino-3-(hexan-2-ylideneamino)-4-methylquinolin-6-yl]piperazin-1-yl]-N-(2,2-dimethylpentyl)thiohydroxylamine;butane;N-(5-ethynylcyclohexa-1,5-dien-1-yl)formamide;N-methylhexan-1-amine has a molecular weight of 805.28 g/mol, XLogP of 10.98, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-amino-3-(hexan-2-ylideneamino)-4-methylquinolin-6-yl]piperazin-1-yl]-N-(2,2-dimethylpentyl)thiohydroxylamine;butane;N-(5-ethynylcyclohexa-1,5-dien-1-yl)formamide;N-methylhexan-1-amine is sourced from PubChem (CID 155696731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).