N'-[2-[2-(1,7-dicyclohexylheptan-4-ylamino)ethylamino]ethyl]ethane-1,2-diamine;hydrochloride

C25H53ClN4 — CID 90674837

IUPACN'-[2-[2-(1,7-dicyclohexylheptan-4-ylamino)ethylamino]ethyl]ethane-1,2-diamine;hydrochloride
SMILESCl.NCCNCCNCCNC(CCCC1CCCCC1)CCCC1CCCCC1
InChIInChI=1S/C25H52N4.ClH/c26-17-18-27-19-20-28-21-22-29-25(15-7-13-23-9-3-1-4-10-23)16-8-14-24-11-5-2-6-12-24;/h23-25,27-29H,1-22,26H2;1H
InChIKeyBGHPYMZYKNWOIV-UHFFFAOYSA-N
MW445.18 g/mol
LogP5.01
Rot. Bonds17

About N'-[2-[2-(1,7-dicyclohexylheptan-4-ylamino)ethylamino]ethyl]ethane-1,2-diamine;hydrochloride

N'-[2-[2-(1,7-dicyclohexylheptan-4-ylamino)ethylamino]ethyl]ethane-1,2-diamine;hydrochloride (PubChem CID 90674837) has the molecular formula C25H53ClN4 and a molecular weight of 445.18 g/mol. Its IUPAC name is N'-[2-[2-(1,7-dicyclohexylheptan-4-ylamino)ethylamino]ethyl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[2-[2-(1,7-dicyclohexylheptan-4-ylamino)ethylamino]ethyl]ethane-1,2-diamine;hydrochloride
PubChem CID90674837
Molecular FormulaC25H53ClN4
Molecular Weight445.18 g/mol
Exact Mass444.40
IUPAC NameN'-[2-[2-(1,7-dicyclohexylheptan-4-ylamino)ethylamino]ethyl]ethane-1,2-diamine;hydrochloride
SMILESCl.NCCNCCNCCNC(CCCC1CCCCC1)CCCC1CCCCC1
InChIInChI=1S/C25H52N4.ClH/c26-17-18-27-19-20-28-21-22-29-25(15-7-13-23-9-3-1-4-10-23)16-8-14-24-11-5-2-6-12-24;/h23-25,27-29H,1-22,26H2;1H
InChIKeyBGHPYMZYKNWOIV-UHFFFAOYSA-N
XLogP5.01
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.18
LogP ≤ 55.01
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-(1,7-dicyclohexylheptan-4-ylamino)ethylamino]ethyl]ethane-1,2-diamine;hydrochloride?
The IUPAC name of N'-[2-[2-(1,7-dicyclohexylheptan-4-ylamino)ethylamino]ethyl]ethane-1,2-diamine;hydrochloride (CID 90674837) is N'-[2-[2-(1,7-dicyclohexylheptan-4-ylamino)ethylamino]ethyl]ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-[2-[2-(1,7-dicyclohexylheptan-4-ylamino)ethylamino]ethyl]ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-[2-[2-(1,7-dicyclohexylheptan-4-ylamino)ethylamino]ethyl]ethane-1,2-diamine;hydrochloride is Cl.NCCNCCNCCNC(CCCC1CCCCC1)CCCC1CCCCC1.
What is the InChIKey of N'-[2-[2-(1,7-dicyclohexylheptan-4-ylamino)ethylamino]ethyl]ethane-1,2-diamine;hydrochloride?
The InChIKey is BGHPYMZYKNWOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52N4.ClH/c26-17-18-27-19-20-28-21-22-29-25(15-7-13-23-9-3-1-4-10-23)16-8-14-24-11-5-2-6-12-24;/h23-25,27-29H,1-22,26H2;1H.
What are the key properties of N'-[2-[2-(1,7-dicyclohexylheptan-4-ylamino)ethylamino]ethyl]ethane-1,2-diamine;hydrochloride?
N'-[2-[2-(1,7-dicyclohexylheptan-4-ylamino)ethylamino]ethyl]ethane-1,2-diamine;hydrochloride has a molecular weight of 445.18 g/mol, XLogP of 5.01, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-(1,7-dicyclohexylheptan-4-ylamino)ethylamino]ethyl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 90674837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).