N'-(2-aminoethyl)-N'-[2-(ethylamino)ethyl]ethane-1,2-diamine;N',N'-bis(2-aminoethyl)ethane-1,2-diamine;chloroethane;sulfanylidenephosphane

C16H47ClN8P2S2 — CID 159016160

IUPACN'-(2-aminoethyl)-N'-[2-(ethylamino)ethyl]ethane-1,2-diamine;N',N'-bis(2-aminoethyl)ethane-1,2-diamine;chloroethane;sulfanylidenephosphane
SMILESCCCl.CCNCCN(CCN)CCN.NCCN(CCN)CCN.P=S.P=S
InChIInChI=1S/C8H22N4.C6H18N4.C2H5Cl.2HPS/c1-2-11-5-8-12(6-3-9)7-4-10;7-1-4-10(5-2-8)6-3-9;1-2-3;2*1-2/h11H,2-10H2,1H3;1-9H2;2H2,1H3;2*1H
InChIKeyJTCQKBLGNGPZOH-UHFFFAOYSA-N
MW513.14 g/mol
LogP-0.59
Rot. Bonds14

About N'-(2-aminoethyl)-N'-[2-(ethylamino)ethyl]ethane-1,2-diamine;N',N'-bis(2-aminoethyl)ethane-1,2-diamine;chloroethane;sulfanylidenephosphane

N'-(2-aminoethyl)-N'-[2-(ethylamino)ethyl]ethane-1,2-diamine;N',N'-bis(2-aminoethyl)ethane-1,2-diamine;chloroethane;sulfanylidenephosphane (PubChem CID 159016160) has the molecular formula C16H47ClN8P2S2 and a molecular weight of 513.14 g/mol. Its IUPAC name is N'-(2-aminoethyl)-N'-[2-(ethylamino)ethyl]ethane-1,2-diamine;N',N'-bis(2-aminoethyl)ethane-1,2-diamine;chloroethane;sulfanylidenephosphane.

Molecular Properties

Compound NameN'-(2-aminoethyl)-N'-[2-(ethylamino)ethyl]ethane-1,2-diamine;N',N'-bis(2-aminoethyl)ethane-1,2-diamine;chloroethane;sulfanylidenephosphane
PubChem CID159016160
Molecular FormulaC16H47ClN8P2S2
Molecular Weight513.14 g/mol
Exact Mass512.25
IUPAC NameN'-(2-aminoethyl)-N'-[2-(ethylamino)ethyl]ethane-1,2-diamine;N',N'-bis(2-aminoethyl)ethane-1,2-diamine;chloroethane;sulfanylidenephosphane
SMILESCCCl.CCNCCN(CCN)CCN.NCCN(CCN)CCN.P=S.P=S
InChIInChI=1S/C8H22N4.C6H18N4.C2H5Cl.2HPS/c1-2-11-5-8-12(6-3-9)7-4-10;7-1-4-10(5-2-8)6-3-9;1-2-3;2*1-2/h11H,2-10H2,1H3;1-9H2;2H2,1H3;2*1H
InChIKeyJTCQKBLGNGPZOH-UHFFFAOYSA-N
XLogP-0.59
TPSA148.61 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.14
LogP ≤ 5-0.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-aminoethyl)-N'-[2-(ethylamino)ethyl]ethane-1,2-diamine;N'-[2-(ethylamino)ethyl]ethane-1,2-diamine
CID 160516992
N'-[2-[2-[2-aminoethyl-[2-(ethylamino)ethyl]amino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]ethyl]ethane-1,2-diamine
CID 145374595
1-N-(2-aminoethyl)-1-N-[2-[2-(ethylamino)ethylamino]ethyl]prop-2-ene-1,2-diamine
CID 166924178
N'-[2-[2-aminoethyl-[2-[2-[2-(2-aminoethylamino)ethyl-[2-[bis(2-aminoethyl)amino]ethyl]amino]ethylamino]ethyl]amino]ethyl]ethane-1,2-diamine
CID 171053693
N'-[2-[2-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethylamino]ethyl-[2-(methylamino)ethyl]amino]ethyl]ethane-1,2-diamine
CID 146523021
N'-[2-[2-(2-aminoethylamino)ethyl-[3-[3-[2-aminoethyl(3-aminopropyl)amino]propylamino]propyl]amino]ethyl]-N'-[2-[bis(3-aminopropyl)amino]ethyl]heptane-1,7-diamine;N-ethylpentan-1-amine
CID 165036061
N-(2-aminoethyl)-N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethyl-methylamino]ethyl]-N-[2-[2-aminoethyl-[2-[2-aminoethyl(butyl)amino]ethyl]amino]ethyl]-N'-[2-[2-[2-(ethylamino)ethylamino]ethylamino]ethyl]pentane-1,5-diamine
CID 159450647
propane;N,N',N'-triethylethane-1,2-diamine
CID 157059256
N'-(2-aminoethyl)-N'-[2-(tert-butylamino)ethyl]ethane-1,2-diamine
CID 164940273
2-[2-[2-aminoethyl-[2-(hydroxymethylamino)ethyl]amino]ethylamino]ethanol;propane
CID 90906484
N'-(2-aminoethyl)-N'-[2-(methylamino)ethyl]ethane-1,2-diamine;methane
CID 161159792
N',N'-bis(2-aminoethyl)ethane-1,2-diamine;ethane;N-methylmethanamine
CID 163255552

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminoethyl)-N'-[2-(ethylamino)ethyl]ethane-1,2-diamine;N',N'-bis(2-aminoethyl)ethane-1,2-diamine;chloroethane;sulfanylidenephosphane?
The IUPAC name of N'-(2-aminoethyl)-N'-[2-(ethylamino)ethyl]ethane-1,2-diamine;N',N'-bis(2-aminoethyl)ethane-1,2-diamine;chloroethane;sulfanylidenephosphane (CID 159016160) is N'-(2-aminoethyl)-N'-[2-(ethylamino)ethyl]ethane-1,2-diamine;N',N'-bis(2-aminoethyl)ethane-1,2-diamine;chloroethane;sulfanylidenephosphane.
What is the SMILES notation for N'-(2-aminoethyl)-N'-[2-(ethylamino)ethyl]ethane-1,2-diamine;N',N'-bis(2-aminoethyl)ethane-1,2-diamine;chloroethane;sulfanylidenephosphane?
The canonical SMILES for N'-(2-aminoethyl)-N'-[2-(ethylamino)ethyl]ethane-1,2-diamine;N',N'-bis(2-aminoethyl)ethane-1,2-diamine;chloroethane;sulfanylidenephosphane is CCCl.CCNCCN(CCN)CCN.NCCN(CCN)CCN.P=S.P=S.
What is the InChIKey of N'-(2-aminoethyl)-N'-[2-(ethylamino)ethyl]ethane-1,2-diamine;N',N'-bis(2-aminoethyl)ethane-1,2-diamine;chloroethane;sulfanylidenephosphane?
The InChIKey is JTCQKBLGNGPZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H22N4.C6H18N4.C2H5Cl.2HPS/c1-2-11-5-8-12(6-3-9)7-4-10;7-1-4-10(5-2-8)6-3-9;1-2-3;2*1-2/h11H,2-10H2,1H3;1-9H2;2H2,1H3;2*1H.
What are the key properties of N'-(2-aminoethyl)-N'-[2-(ethylamino)ethyl]ethane-1,2-diamine;N',N'-bis(2-aminoethyl)ethane-1,2-diamine;chloroethane;sulfanylidenephosphane?
N'-(2-aminoethyl)-N'-[2-(ethylamino)ethyl]ethane-1,2-diamine;N',N'-bis(2-aminoethyl)ethane-1,2-diamine;chloroethane;sulfanylidenephosphane has a molecular weight of 513.14 g/mol, XLogP of -0.59, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-aminoethyl)-N'-[2-(ethylamino)ethyl]ethane-1,2-diamine;N',N'-bis(2-aminoethyl)ethane-1,2-diamine;chloroethane;sulfanylidenephosphane is sourced from PubChem (CID 159016160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).