N-[4-(acridin-9-ylamino)phenyl]-6-(quinolin-4-ylamino)hexane-1-sulfonamide;hydrate;hydrobromide

C34H36BrN5O3S — CID 90680175

IUPACN-[4-(acridin-9-ylamino)phenyl]-6-(quinolin-4-ylamino)hexane-1-sulfonamide;hydrate;hydrobromide
SMILESBr.O.O=S(=O)(CCCCCCNc1ccnc2ccccc12)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIInChI=1S/C34H33N5O2S.BrH.H2O/c40-42(41,24-10-2-1-9-22-35-31-21-23-36-30-14-6-3-11-27(30)31)39-26-19-17-25(18-20-26)37-34-28-12-4-7-15-32(28)38-33-16-8-5-13-29(33)34;;/h3-8,11-21,23,39H,1-2,9-10,22,24H2,(H,35,36)(H,37,38);1H;1H2
InChIKeyWIFZYDHMCKEPCS-UHFFFAOYSA-N
MW674.67 g/mol
LogP7.85
Rot. Bonds12

About N-[4-(acridin-9-ylamino)phenyl]-6-(quinolin-4-ylamino)hexane-1-sulfonamide;hydrate;hydrobromide

N-[4-(acridin-9-ylamino)phenyl]-6-(quinolin-4-ylamino)hexane-1-sulfonamide;hydrate;hydrobromide (PubChem CID 90680175) has the molecular formula C34H36BrN5O3S and a molecular weight of 674.67 g/mol. Its IUPAC name is N-[4-(acridin-9-ylamino)phenyl]-6-(quinolin-4-ylamino)hexane-1-sulfonamide;hydrate;hydrobromide.

Molecular Properties

Compound NameN-[4-(acridin-9-ylamino)phenyl]-6-(quinolin-4-ylamino)hexane-1-sulfonamide;hydrate;hydrobromide
PubChem CID90680175
Molecular FormulaC34H36BrN5O3S
Molecular Weight674.67 g/mol
Exact Mass673.17
IUPAC NameN-[4-(acridin-9-ylamino)phenyl]-6-(quinolin-4-ylamino)hexane-1-sulfonamide;hydrate;hydrobromide
SMILESBr.O.O=S(=O)(CCCCCCNc1ccnc2ccccc12)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIInChI=1S/C34H33N5O2S.BrH.H2O/c40-42(41,24-10-2-1-9-22-35-31-21-23-36-30-14-6-3-11-27(30)31)39-26-19-17-25(18-20-26)37-34-28-12-4-7-15-32(28)38-33-16-8-5-13-29(33)34;;/h3-8,11-21,23,39H,1-2,9-10,22,24H2,(H,35,36)(H,37,38);1H;1H2
InChIKeyWIFZYDHMCKEPCS-UHFFFAOYSA-N
XLogP7.85
TPSA127.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.67
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(acridin-9-ylamino)phenyl]-6-(quinolin-4-ylamino)hexane-1-sulfonamide;hydrate;hydrobromide?
The IUPAC name of N-[4-(acridin-9-ylamino)phenyl]-6-(quinolin-4-ylamino)hexane-1-sulfonamide;hydrate;hydrobromide (CID 90680175) is N-[4-(acridin-9-ylamino)phenyl]-6-(quinolin-4-ylamino)hexane-1-sulfonamide;hydrate;hydrobromide.
What is the SMILES notation for N-[4-(acridin-9-ylamino)phenyl]-6-(quinolin-4-ylamino)hexane-1-sulfonamide;hydrate;hydrobromide?
The canonical SMILES for N-[4-(acridin-9-ylamino)phenyl]-6-(quinolin-4-ylamino)hexane-1-sulfonamide;hydrate;hydrobromide is Br.O.O=S(=O)(CCCCCCNc1ccnc2ccccc12)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1.
What is the InChIKey of N-[4-(acridin-9-ylamino)phenyl]-6-(quinolin-4-ylamino)hexane-1-sulfonamide;hydrate;hydrobromide?
The InChIKey is WIFZYDHMCKEPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O2S.BrH.H2O/c40-42(41,24-10-2-1-9-22-35-31-21-23-36-30-14-6-3-11-27(30)31)39-26-19-17-25(18-20-26)37-34-28-12-4-7-15-32(28)38-33-16-8-5-13-29(33)34;;/h3-8,11-21,23,39H,1-2,9-10,22,24H2,(H,35,36)(H,37,38);1H;1H2.
What are the key properties of N-[4-(acridin-9-ylamino)phenyl]-6-(quinolin-4-ylamino)hexane-1-sulfonamide;hydrate;hydrobromide?
N-[4-(acridin-9-ylamino)phenyl]-6-(quinolin-4-ylamino)hexane-1-sulfonamide;hydrate;hydrobromide has a molecular weight of 674.67 g/mol, XLogP of 7.85, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acridin-9-ylamino)phenyl]-6-(quinolin-4-ylamino)hexane-1-sulfonamide;hydrate;hydrobromide is sourced from PubChem (CID 90680175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).