4-N-[4-[(4-ethyl-6-methoxy-5-pentoxyquinolin-8-yl)amino]pentyl]pentane-1,4-diamine;hydrochloride

C27H47ClN4O2 — CID 90665534

IUPAC4-N-[4-[(4-ethyl-6-methoxy-5-pentoxyquinolin-8-yl)amino]pentyl]pentane-1,4-diamine;hydrochloride
SMILESCCCCCOc1c(OC)cc(NC(C)CCCNC(C)CCCN)c2nccc(CC)c12.Cl
InChIInChI=1S/C27H46N4O2.ClH/c1-6-8-9-18-33-27-24(32-5)19-23(26-25(27)22(7-2)14-17-30-26)31-21(4)13-11-16-29-20(3)12-10-15-28;/h14,17,19-21,29,31H,6-13,15-16,18,28H2,1-5H3;1H
InChIKeyNSWYEFOJVGTMNX-UHFFFAOYSA-N
MW495.15 g/mol
LogP6.09
Rot. Bonds17

About 4-N-[4-[(4-ethyl-6-methoxy-5-pentoxyquinolin-8-yl)amino]pentyl]pentane-1,4-diamine;hydrochloride

4-N-[4-[(4-ethyl-6-methoxy-5-pentoxyquinolin-8-yl)amino]pentyl]pentane-1,4-diamine;hydrochloride (PubChem CID 90665534) has the molecular formula C27H47ClN4O2 and a molecular weight of 495.15 g/mol. Its IUPAC name is 4-N-[4-[(4-ethyl-6-methoxy-5-pentoxyquinolin-8-yl)amino]pentyl]pentane-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name4-N-[4-[(4-ethyl-6-methoxy-5-pentoxyquinolin-8-yl)amino]pentyl]pentane-1,4-diamine;hydrochloride
PubChem CID90665534
Molecular FormulaC27H47ClN4O2
Molecular Weight495.15 g/mol
Exact Mass494.34
IUPAC Name4-N-[4-[(4-ethyl-6-methoxy-5-pentoxyquinolin-8-yl)amino]pentyl]pentane-1,4-diamine;hydrochloride
SMILESCCCCCOc1c(OC)cc(NC(C)CCCNC(C)CCCN)c2nccc(CC)c12.Cl
InChIInChI=1S/C27H46N4O2.ClH/c1-6-8-9-18-33-27-24(32-5)19-23(26-25(27)22(7-2)14-17-30-26)31-21(4)13-11-16-29-20(3)12-10-15-28;/h14,17,19-21,29,31H,6-13,15-16,18,28H2,1-5H3;1H
InChIKeyNSWYEFOJVGTMNX-UHFFFAOYSA-N
XLogP6.09
TPSA81.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.15
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(4-ethyl-6-methoxy-5-pentoxyquinolin-8-yl)amino]pentyl]pentane-1,4-diamine;hydrochloride?
The IUPAC name of 4-N-[4-[(4-ethyl-6-methoxy-5-pentoxyquinolin-8-yl)amino]pentyl]pentane-1,4-diamine;hydrochloride (CID 90665534) is 4-N-[4-[(4-ethyl-6-methoxy-5-pentoxyquinolin-8-yl)amino]pentyl]pentane-1,4-diamine;hydrochloride.
What is the SMILES notation for 4-N-[4-[(4-ethyl-6-methoxy-5-pentoxyquinolin-8-yl)amino]pentyl]pentane-1,4-diamine;hydrochloride?
The canonical SMILES for 4-N-[4-[(4-ethyl-6-methoxy-5-pentoxyquinolin-8-yl)amino]pentyl]pentane-1,4-diamine;hydrochloride is CCCCCOc1c(OC)cc(NC(C)CCCNC(C)CCCN)c2nccc(CC)c12.Cl.
What is the InChIKey of 4-N-[4-[(4-ethyl-6-methoxy-5-pentoxyquinolin-8-yl)amino]pentyl]pentane-1,4-diamine;hydrochloride?
The InChIKey is NSWYEFOJVGTMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N4O2.ClH/c1-6-8-9-18-33-27-24(32-5)19-23(26-25(27)22(7-2)14-17-30-26)31-21(4)13-11-16-29-20(3)12-10-15-28;/h14,17,19-21,29,31H,6-13,15-16,18,28H2,1-5H3;1H.
What are the key properties of 4-N-[4-[(4-ethyl-6-methoxy-5-pentoxyquinolin-8-yl)amino]pentyl]pentane-1,4-diamine;hydrochloride?
4-N-[4-[(4-ethyl-6-methoxy-5-pentoxyquinolin-8-yl)amino]pentyl]pentane-1,4-diamine;hydrochloride has a molecular weight of 495.15 g/mol, XLogP of 6.09, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[(4-ethyl-6-methoxy-5-pentoxyquinolin-8-yl)amino]pentyl]pentane-1,4-diamine;hydrochloride is sourced from PubChem (CID 90665534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).