N'-(2-aminoethyl)ethane-1,2-diamine;dimethyl-bis(oxiran-2-ylmethyl)azanium;hexanedioic acid;chloride

C18H39ClN4O6 — CID 6454296

IUPACN'-(2-aminoethyl)ethane-1,2-diamine;dimethyl-bis(oxiran-2-ylmethyl)azanium;hexanedioic acid;chloride
SMILESC[N+](C)(CC1CO1)CC1CO1.NCCNCCN.O=C(O)CCCCC(=O)O.[Cl-]
InChIInChI=1S/C8H16NO2.C6H10O4.C4H13N3.ClH/c1-9(2,3-7-5-10-7)4-8-6-11-8;7-5(8)3-1-2-4-6(9)10;5-1-3-7-4-2-6;/h7-8H,3-6H2,1-2H3;1-4H2,(H,7,8)(H,9,10);7H,1-6H2;1H/q+1;;;/p-1
InChIKeyUQXIXUSGPPVGQT-UHFFFAOYSA-M
MW442.99 g/mol
LogP-3.93
Rot. Bonds13

About N'-(2-aminoethyl)ethane-1,2-diamine;dimethyl-bis(oxiran-2-ylmethyl)azanium;hexanedioic acid;chloride

N'-(2-aminoethyl)ethane-1,2-diamine;dimethyl-bis(oxiran-2-ylmethyl)azanium;hexanedioic acid;chloride (PubChem CID 6454296) has the molecular formula C18H39ClN4O6 and a molecular weight of 442.99 g/mol. Its IUPAC name is N'-(2-aminoethyl)ethane-1,2-diamine;dimethyl-bis(oxiran-2-ylmethyl)azanium;hexanedioic acid;chloride.

Molecular Properties

Compound NameN'-(2-aminoethyl)ethane-1,2-diamine;dimethyl-bis(oxiran-2-ylmethyl)azanium;hexanedioic acid;chloride
PubChem CID6454296
Molecular FormulaC18H39ClN4O6
Molecular Weight442.99 g/mol
Exact Mass442.26
IUPAC NameN'-(2-aminoethyl)ethane-1,2-diamine;dimethyl-bis(oxiran-2-ylmethyl)azanium;hexanedioic acid;chloride
SMILESC[N+](C)(CC1CO1)CC1CO1.NCCNCCN.O=C(O)CCCCC(=O)O.[Cl-]
InChIInChI=1S/C8H16NO2.C6H10O4.C4H13N3.ClH/c1-9(2,3-7-5-10-7)4-8-6-11-8;7-5(8)3-1-2-4-6(9)10;5-1-3-7-4-2-6;/h7-8H,3-6H2,1-2H3;1-4H2,(H,7,8)(H,9,10);7H,1-6H2;1H/q+1;;;/p-1
InChIKeyUQXIXUSGPPVGQT-UHFFFAOYSA-M
XLogP-3.93
TPSA163.73 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.99
LogP ≤ 5-3.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

14-(2-aminoethylamino)tetradecanoic acid
CID 173203671
N'-(2-aminoethyl)ethane-1,2-diamine;bis(butanedioic acid)
CID 87573177
N'-(2-aminoethyl)ethane-1,2-diamine;pentanoic acid
CID 160545758
dimethyl-bis(oxiran-2-ylmethyl)azanium iodide
CID 88835208
5-[(2S)-oxiran-2-yl]pentanoic acid
CID 124512995
dimethyl-[3-(16-methylheptadecanoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride
CID 3024333
bis(ethane-1,2-diamine);hexanedioic acid
CID 88762987
N'-(2-aminoethyl)ethane-1,2-diamine;(Z)-octadec-9-enoic acid
CID 6441410
hexanedioic acid;N-propylpropan-1-amine
CID 88686443
acetic acid;N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine
CID 159794226
acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 30081
2-(2-aminoethylamino)ethanol;butanoic acid
CID 161214236

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminoethyl)ethane-1,2-diamine;dimethyl-bis(oxiran-2-ylmethyl)azanium;hexanedioic acid;chloride?
The IUPAC name of N'-(2-aminoethyl)ethane-1,2-diamine;dimethyl-bis(oxiran-2-ylmethyl)azanium;hexanedioic acid;chloride (CID 6454296) is N'-(2-aminoethyl)ethane-1,2-diamine;dimethyl-bis(oxiran-2-ylmethyl)azanium;hexanedioic acid;chloride.
What is the SMILES notation for N'-(2-aminoethyl)ethane-1,2-diamine;dimethyl-bis(oxiran-2-ylmethyl)azanium;hexanedioic acid;chloride?
The canonical SMILES for N'-(2-aminoethyl)ethane-1,2-diamine;dimethyl-bis(oxiran-2-ylmethyl)azanium;hexanedioic acid;chloride is C[N+](C)(CC1CO1)CC1CO1.NCCNCCN.O=C(O)CCCCC(=O)O.[Cl-].
What is the InChIKey of N'-(2-aminoethyl)ethane-1,2-diamine;dimethyl-bis(oxiran-2-ylmethyl)azanium;hexanedioic acid;chloride?
The InChIKey is UQXIXUSGPPVGQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16NO2.C6H10O4.C4H13N3.ClH/c1-9(2,3-7-5-10-7)4-8-6-11-8;7-5(8)3-1-2-4-6(9)10;5-1-3-7-4-2-6;/h7-8H,3-6H2,1-2H3;1-4H2,(H,7,8)(H,9,10);7H,1-6H2;1H/q+1;;;/p-1.
What are the key properties of N'-(2-aminoethyl)ethane-1,2-diamine;dimethyl-bis(oxiran-2-ylmethyl)azanium;hexanedioic acid;chloride?
N'-(2-aminoethyl)ethane-1,2-diamine;dimethyl-bis(oxiran-2-ylmethyl)azanium;hexanedioic acid;chloride has a molecular weight of 442.99 g/mol, XLogP of -3.93, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-aminoethyl)ethane-1,2-diamine;dimethyl-bis(oxiran-2-ylmethyl)azanium;hexanedioic acid;chloride is sourced from PubChem (CID 6454296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).