2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;phosphoric acid

C18H32ClN3O9P2 — CID 71586887

IUPAC2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;phosphoric acid
SMILESCCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C18H26ClN3O.2H3O4P/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18;2*1-5(2,3)4/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21);2*(H3,1,2,3,4)
InChIKeyCRCWPKGKPRVXAP-UHFFFAOYSA-N
MW531.87 g/mol
LogP1.93
Rot. Bonds9

About 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;phosphoric acid

2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;phosphoric acid (PubChem CID 71586887) has the molecular formula C18H32ClN3O9P2 and a molecular weight of 531.87 g/mol. Its IUPAC name is 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;phosphoric acid.

Molecular Properties

Compound Name2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;phosphoric acid
PubChem CID71586887
Molecular FormulaC18H32ClN3O9P2
Molecular Weight531.87 g/mol
Exact Mass531.13
IUPAC Name2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;phosphoric acid
SMILESCCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C18H26ClN3O.2H3O4P/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18;2*1-5(2,3)4/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21);2*(H3,1,2,3,4)
InChIKeyCRCWPKGKPRVXAP-UHFFFAOYSA-N
XLogP1.93
TPSA203.91 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.87
LogP ≤ 51.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-pentylpentane-1,4-diamine
CID 178050529
1-N-(2-aminoethyl)-4-N-(7-chloroquinolin-4-yl)-1-N-ethylpentane-1,4-diamine;ethane;methanamine
CID 153353135
2-[[(4S)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-(1,1,2,2,2-pentadeuterioethyl)amino]ethanol
CID 169441702
2-[[(4S)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]-1,1,2,2-tetradeuterioethanol
CID 171394724
butanedioic acid;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 69171566
CID 134081808
CID 134081808
4-N-(7-bromoquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;phosphoric acid
CID 21150567
3-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylbutane-1,3-diamine
CID 10267118
2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethyl bis(2,2,2-trifluoroethyl) phosphate
CID 155670045
4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-[2-(prop-1-en-2-ylamino)oxyethyl]pentane-1,4-diamine
CID 146188349
2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-[(2,4-difluorophenyl)methyl]amino]ethanol
CID 167200027
4-N-(7-chloro-3-tritioquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 10087451

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;phosphoric acid?
The IUPAC name of 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;phosphoric acid (CID 71586887) is 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;phosphoric acid.
What is the SMILES notation for 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;phosphoric acid?
The canonical SMILES for 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;phosphoric acid is CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;phosphoric acid?
The InChIKey is CRCWPKGKPRVXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O.2H3O4P/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18;2*1-5(2,3)4/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21);2*(H3,1,2,3,4).
What are the key properties of 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;phosphoric acid?
2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;phosphoric acid has a molecular weight of 531.87 g/mol, XLogP of 1.93, 9 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;phosphoric acid is sourced from PubChem (CID 71586887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).