N-[2-[2-[bis(4-methylpentyl)amino]ethyl-ethylamino]ethyl]-N,N'-diethyl-N'-[2-[4-methylpentyl(pentyl)amino]ethyl]ethane-1,2-diamine

C37H81N5 — CID 142586860

IUPACN-[2-[2-[bis(4-methylpentyl)amino]ethyl-ethylamino]ethyl]-N,N'-diethyl-N'-[2-[4-methylpentyl(pentyl)amino]ethyl]ethane-1,2-diamine
SMILESCCCCCN(CCCC(C)C)CCN(CC)CCN(CC)CCN(CC)CCN(CCCC(C)C)CCCC(C)C
InChIInChI=1S/C37H81N5/c1-11-15-16-23-41(24-17-20-35(5)6)33-31-39(13-3)29-27-38(12-2)28-30-40(14-4)32-34-42(25-18-21-36(7)8)26-19-22-37(9)10/h35-37H,11-34H2,1-10H3
InChIKeyHHQQSVMFCMMGLH-UHFFFAOYSA-N
MW596.09 g/mol
LogP8.05
Rot. Bonds31

About N-[2-[2-[bis(4-methylpentyl)amino]ethyl-ethylamino]ethyl]-N,N'-diethyl-N'-[2-[4-methylpentyl(pentyl)amino]ethyl]ethane-1,2-diamine

N-[2-[2-[bis(4-methylpentyl)amino]ethyl-ethylamino]ethyl]-N,N'-diethyl-N'-[2-[4-methylpentyl(pentyl)amino]ethyl]ethane-1,2-diamine (PubChem CID 142586860) has the molecular formula C37H81N5 and a molecular weight of 596.09 g/mol. Its IUPAC name is N-[2-[2-[bis(4-methylpentyl)amino]ethyl-ethylamino]ethyl]-N,N'-diethyl-N'-[2-[4-methylpentyl(pentyl)amino]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-[2-[bis(4-methylpentyl)amino]ethyl-ethylamino]ethyl]-N,N'-diethyl-N'-[2-[4-methylpentyl(pentyl)amino]ethyl]ethane-1,2-diamine
PubChem CID142586860
Molecular FormulaC37H81N5
Molecular Weight596.09 g/mol
Exact Mass595.65
IUPAC NameN-[2-[2-[bis(4-methylpentyl)amino]ethyl-ethylamino]ethyl]-N,N'-diethyl-N'-[2-[4-methylpentyl(pentyl)amino]ethyl]ethane-1,2-diamine
SMILESCCCCCN(CCCC(C)C)CCN(CC)CCN(CC)CCN(CC)CCN(CCCC(C)C)CCCC(C)C
InChIInChI=1S/C37H81N5/c1-11-15-16-23-41(24-17-20-35(5)6)33-31-39(13-3)29-27-38(12-2)28-30-40(14-4)32-34-42(25-18-21-36(7)8)26-19-22-37(9)10/h35-37H,11-34H2,1-10H3
InChIKeyHHQQSVMFCMMGLH-UHFFFAOYSA-N
XLogP8.05
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.09
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[2-[bis(4-methylpentyl)amino]ethyl-ethylamino]ethyl]-N,N'-diethyl-N'-[2-[4-methylpentyl(pentyl)amino]ethyl]ethane-1,2-diamine with MolForge

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Related Compounds

4-methyl-N-(4-methylpentyl)-N-pentylpentan-1-amine
CID 139723855
N-(4-methylpentyl)-N-octyloctan-1-amine
CID 139723154
N,N-bis(4-methylpentyl)nonan-1-amine
CID 139723744
N,N-bis(4-methylpentyl)octadecan-1-amine
CID 139723718
N-hexadecyl-N-(8-methylnonyl)hexadecan-1-amine
CID 139723889
N,N-bis(10-methylundecyl)hexadecan-1-amine
CID 139723319
N,N-dihexyl-12-methyltridecan-1-amine
CID 139723652
11-methyl-N-(11-methyldodecyl)-N-pentyldodecan-1-amine
CID 139722518
15-methyl-N,N-di(pentadecyl)hexadecan-1-amine
CID 139722859
N-(9-methyldecyl)-N-octadecyloctadecan-1-amine
CID 139722861
N,N-didodecyl-16-methylheptadecan-1-amine
CID 139723359
N-(12-methyltridecyl)-N-octadecyloctadecan-1-amine
CID 139723792

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[bis(4-methylpentyl)amino]ethyl-ethylamino]ethyl]-N,N'-diethyl-N'-[2-[4-methylpentyl(pentyl)amino]ethyl]ethane-1,2-diamine?
The IUPAC name of N-[2-[2-[bis(4-methylpentyl)amino]ethyl-ethylamino]ethyl]-N,N'-diethyl-N'-[2-[4-methylpentyl(pentyl)amino]ethyl]ethane-1,2-diamine (CID 142586860) is N-[2-[2-[bis(4-methylpentyl)amino]ethyl-ethylamino]ethyl]-N,N'-diethyl-N'-[2-[4-methylpentyl(pentyl)amino]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N-[2-[2-[bis(4-methylpentyl)amino]ethyl-ethylamino]ethyl]-N,N'-diethyl-N'-[2-[4-methylpentyl(pentyl)amino]ethyl]ethane-1,2-diamine?
The canonical SMILES for N-[2-[2-[bis(4-methylpentyl)amino]ethyl-ethylamino]ethyl]-N,N'-diethyl-N'-[2-[4-methylpentyl(pentyl)amino]ethyl]ethane-1,2-diamine is CCCCCN(CCCC(C)C)CCN(CC)CCN(CC)CCN(CC)CCN(CCCC(C)C)CCCC(C)C.
What is the InChIKey of N-[2-[2-[bis(4-methylpentyl)amino]ethyl-ethylamino]ethyl]-N,N'-diethyl-N'-[2-[4-methylpentyl(pentyl)amino]ethyl]ethane-1,2-diamine?
The InChIKey is HHQQSVMFCMMGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H81N5/c1-11-15-16-23-41(24-17-20-35(5)6)33-31-39(13-3)29-27-38(12-2)28-30-40(14-4)32-34-42(25-18-21-36(7)8)26-19-22-37(9)10/h35-37H,11-34H2,1-10H3.
What are the key properties of N-[2-[2-[bis(4-methylpentyl)amino]ethyl-ethylamino]ethyl]-N,N'-diethyl-N'-[2-[4-methylpentyl(pentyl)amino]ethyl]ethane-1,2-diamine?
N-[2-[2-[bis(4-methylpentyl)amino]ethyl-ethylamino]ethyl]-N,N'-diethyl-N'-[2-[4-methylpentyl(pentyl)amino]ethyl]ethane-1,2-diamine has a molecular weight of 596.09 g/mol, XLogP of 8.05, 31 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[bis(4-methylpentyl)amino]ethyl-ethylamino]ethyl]-N,N'-diethyl-N'-[2-[4-methylpentyl(pentyl)amino]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 142586860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).