CID 134081808

C18H30ClN3O8P2 — CID 134081808

IUPAC—
SMILESCCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(=O)OO.O=P(=O)OO.[H].[H]
InChIInChI=1S/C18H26ClN3.2HO4P.2H/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;2*1-4-5(2)3;;/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);2*1H;;
InChIKeyWYRQBMPUEQGYSU-UHFFFAOYSA-N
MW513.85 g/mol
LogP6.16
Rot. Bonds10

About CID 134081808

CID 134081808 (PubChem CID 134081808) has the molecular formula C18H30ClN3O8P2 and a molecular weight of 513.85 g/mol.

Molecular Properties

Compound NameCID 134081808
PubChem CID134081808
Molecular FormulaC18H30ClN3O8P2
Molecular Weight513.85 g/mol
Exact Mass513.12
IUPAC Name—
SMILESCCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(=O)OO.O=P(=O)OO.[H].[H]
InChIInChI=1S/C18H26ClN3.2HO4P.2H/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;2*1-4-5(2)3;;/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);2*1H;;
InChIKeyWYRQBMPUEQGYSU-UHFFFAOYSA-N
XLogP6.16
TPSA155.36 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500513.85
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-pentylpentane-1,4-diamine
CID 178050529
3-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylbutane-1,3-diamine
CID 10267118
1-N-(2-aminoethyl)-4-N-(7-chloroquinolin-4-yl)-1-N-ethylpentane-1,4-diamine;ethane;methanamine
CID 153353135
2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;phosphoric acid
CID 71586887
2-[[(4S)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]-1,1,2,2-tetradeuterioethanol
CID 171394724
4-N-(7-chloro-3-tritioquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 10087451
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-[[(4S)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-(1,1,2,2,2-pentadeuterioethyl)amino]ethanol
CID 169441702
1-N,1-N-diethyl-4-N-(7-ethylquinolin-4-yl)pentane-1,4-diamine
CID 170239569
2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethyl bis(2,2,2-trifluoroethyl) phosphate
CID 155670045
(2S)-2-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpropane-1,2-diamine
CID 11666461

Frequently Asked Questions

What is the IUPAC name of CID 134081808?
The IUPAC name of CID 134081808 (CID 134081808) is not available.
What is the SMILES notation for CID 134081808?
The canonical SMILES for CID 134081808 is CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(=O)OO.O=P(=O)OO.[H].[H].
What is the InChIKey of CID 134081808?
The InChIKey is WYRQBMPUEQGYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3.2HO4P.2H/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;2*1-4-5(2)3;;/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);2*1H;;.
What are the key properties of CID 134081808?
CID 134081808 has a molecular weight of 513.85 g/mol, XLogP of 6.16, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134081808 is sourced from PubChem (CID 134081808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).