N'-[2-[2-(1,5-dicyclohexylpentan-3-ylamino)ethylamino]ethyl]ethane-1,2-diamine;hydrochloride

C23H49ClN4 — CID 90674836

IUPACN'-[2-[2-(1,5-dicyclohexylpentan-3-ylamino)ethylamino]ethyl]ethane-1,2-diamine;hydrochloride
SMILESCl.NCCNCCNCCNC(CCC1CCCCC1)CCC1CCCCC1
InChIInChI=1S/C23H48N4.ClH/c24-15-16-25-17-18-26-19-20-27-23(13-11-21-7-3-1-4-8-21)14-12-22-9-5-2-6-10-22;/h21-23,25-27H,1-20,24H2;1H
InChIKeyPYAYPOYEIAIDHD-UHFFFAOYSA-N
MW417.13 g/mol
LogP4.23
Rot. Bonds15

About N'-[2-[2-(1,5-dicyclohexylpentan-3-ylamino)ethylamino]ethyl]ethane-1,2-diamine;hydrochloride

N'-[2-[2-(1,5-dicyclohexylpentan-3-ylamino)ethylamino]ethyl]ethane-1,2-diamine;hydrochloride (PubChem CID 90674836) has the molecular formula C23H49ClN4 and a molecular weight of 417.13 g/mol. Its IUPAC name is N'-[2-[2-(1,5-dicyclohexylpentan-3-ylamino)ethylamino]ethyl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[2-[2-(1,5-dicyclohexylpentan-3-ylamino)ethylamino]ethyl]ethane-1,2-diamine;hydrochloride
PubChem CID90674836
Molecular FormulaC23H49ClN4
Molecular Weight417.13 g/mol
Exact Mass416.36
IUPAC NameN'-[2-[2-(1,5-dicyclohexylpentan-3-ylamino)ethylamino]ethyl]ethane-1,2-diamine;hydrochloride
SMILESCl.NCCNCCNCCNC(CCC1CCCCC1)CCC1CCCCC1
InChIInChI=1S/C23H48N4.ClH/c24-15-16-25-17-18-26-19-20-27-23(13-11-21-7-3-1-4-8-21)14-12-22-9-5-2-6-10-22;/h21-23,25-27H,1-20,24H2;1H
InChIKeyPYAYPOYEIAIDHD-UHFFFAOYSA-N
XLogP4.23
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.13
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-(1,5-dicyclohexylpentan-3-ylamino)ethylamino]ethyl]ethane-1,2-diamine;hydrochloride?
The IUPAC name of N'-[2-[2-(1,5-dicyclohexylpentan-3-ylamino)ethylamino]ethyl]ethane-1,2-diamine;hydrochloride (CID 90674836) is N'-[2-[2-(1,5-dicyclohexylpentan-3-ylamino)ethylamino]ethyl]ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-[2-[2-(1,5-dicyclohexylpentan-3-ylamino)ethylamino]ethyl]ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-[2-[2-(1,5-dicyclohexylpentan-3-ylamino)ethylamino]ethyl]ethane-1,2-diamine;hydrochloride is Cl.NCCNCCNCCNC(CCC1CCCCC1)CCC1CCCCC1.
What is the InChIKey of N'-[2-[2-(1,5-dicyclohexylpentan-3-ylamino)ethylamino]ethyl]ethane-1,2-diamine;hydrochloride?
The InChIKey is PYAYPOYEIAIDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48N4.ClH/c24-15-16-25-17-18-26-19-20-27-23(13-11-21-7-3-1-4-8-21)14-12-22-9-5-2-6-10-22;/h21-23,25-27H,1-20,24H2;1H.
What are the key properties of N'-[2-[2-(1,5-dicyclohexylpentan-3-ylamino)ethylamino]ethyl]ethane-1,2-diamine;hydrochloride?
N'-[2-[2-(1,5-dicyclohexylpentan-3-ylamino)ethylamino]ethyl]ethane-1,2-diamine;hydrochloride has a molecular weight of 417.13 g/mol, XLogP of 4.23, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-(1,5-dicyclohexylpentan-3-ylamino)ethylamino]ethyl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 90674836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).