1-N,3-N-bis[2-(ethylamino)ethyl]-2-[[2-(ethylamino)ethylamino]methyl]-2-N,3-N-dimethylpropane-1,2,3-triamine

C18H45N7 — CID 123480428

IUPAC1-N,3-N-bis[2-(ethylamino)ethyl]-2-[[2-(ethylamino)ethylamino]methyl]-2-N,3-N-dimethylpropane-1,2,3-triamine
SMILESCCNCCNCC(CNCCNCC)(CN(C)CCNCC)NC
InChIInChI=1S/C18H45N7/c1-6-20-9-11-23-15-18(19-4,16-24-12-10-21-7-2)17-25(5)14-13-22-8-3/h19-24H,6-17H2,1-5H3
InChIKeyVVTJHSMXYXRTAA-UHFFFAOYSA-N
MW359.61 g/mol
LogP-1.12
Rot. Bonds19

About 1-N,3-N-bis[2-(ethylamino)ethyl]-2-[[2-(ethylamino)ethylamino]methyl]-2-N,3-N-dimethylpropane-1,2,3-triamine

1-N,3-N-bis[2-(ethylamino)ethyl]-2-[[2-(ethylamino)ethylamino]methyl]-2-N,3-N-dimethylpropane-1,2,3-triamine (PubChem CID 123480428) has the molecular formula C18H45N7 and a molecular weight of 359.61 g/mol. Its IUPAC name is 1-N,3-N-bis[2-(ethylamino)ethyl]-2-[[2-(ethylamino)ethylamino]methyl]-2-N,3-N-dimethylpropane-1,2,3-triamine.

Molecular Properties

Compound Name1-N,3-N-bis[2-(ethylamino)ethyl]-2-[[2-(ethylamino)ethylamino]methyl]-2-N,3-N-dimethylpropane-1,2,3-triamine
PubChem CID123480428
Molecular FormulaC18H45N7
Molecular Weight359.61 g/mol
Exact Mass359.37
IUPAC Name1-N,3-N-bis[2-(ethylamino)ethyl]-2-[[2-(ethylamino)ethylamino]methyl]-2-N,3-N-dimethylpropane-1,2,3-triamine
SMILESCCNCCNCC(CNCCNCC)(CN(C)CCNCC)NC
InChIInChI=1S/C18H45N7/c1-6-20-9-11-23-15-18(19-4,16-24-12-10-21-7-2)17-25(5)14-13-22-8-3/h19-24H,6-17H2,1-5H3
InChIKeyVVTJHSMXYXRTAA-UHFFFAOYSA-N
XLogP-1.12
TPSA75.42 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.61
LogP ≤ 5-1.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,4,8,11-Tetraazatetradecane, 1,1'-(1,3-propanediyl)bis-
CID 453871
N'-[4-[4-(tert-butylamino)butylamino]butyl]-N-ethylbutane-1,4-diamine
CID 9948779
5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetrazacyclotetradecane
CID 143337
Bis(2-amino-2-methylpropyl)amine
CID 226845
(2-(Tert-butylamino)ethyl)dimethylamine
CID 20626716
Diamsar chelate
CID 146286
N,N'-bis[4-(tert-butylamino)butyl]butane-1,4-diamine
CID 10360043
1,4,8,11-Tetraazatetradecane, 1,1'-(1,2-ethanediyl)bis-
CID 453870
1,5,8,12,16,19-Hexaazabicyclo[10.10.2]tetracosane
CID 471821
1-(3-Aminopropyl)-4-methyl-1,4,8,11-tetraazacyclotetradecane
CID 3082621
1,8-Dimethyl-1,4,8,11-tetraazacyclotetradecane
CID 4659299
Meso-5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane
CID 7154580

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[2-(ethylamino)ethyl]-2-[[2-(ethylamino)ethylamino]methyl]-2-N,3-N-dimethylpropane-1,2,3-triamine?
The IUPAC name of 1-N,3-N-bis[2-(ethylamino)ethyl]-2-[[2-(ethylamino)ethylamino]methyl]-2-N,3-N-dimethylpropane-1,2,3-triamine (CID 123480428) is 1-N,3-N-bis[2-(ethylamino)ethyl]-2-[[2-(ethylamino)ethylamino]methyl]-2-N,3-N-dimethylpropane-1,2,3-triamine.
What is the SMILES notation for 1-N,3-N-bis[2-(ethylamino)ethyl]-2-[[2-(ethylamino)ethylamino]methyl]-2-N,3-N-dimethylpropane-1,2,3-triamine?
The canonical SMILES for 1-N,3-N-bis[2-(ethylamino)ethyl]-2-[[2-(ethylamino)ethylamino]methyl]-2-N,3-N-dimethylpropane-1,2,3-triamine is CCNCCNCC(CNCCNCC)(CN(C)CCNCC)NC.
What is the InChIKey of 1-N,3-N-bis[2-(ethylamino)ethyl]-2-[[2-(ethylamino)ethylamino]methyl]-2-N,3-N-dimethylpropane-1,2,3-triamine?
The InChIKey is VVTJHSMXYXRTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H45N7/c1-6-20-9-11-23-15-18(19-4,16-24-12-10-21-7-2)17-25(5)14-13-22-8-3/h19-24H,6-17H2,1-5H3.
What are the key properties of 1-N,3-N-bis[2-(ethylamino)ethyl]-2-[[2-(ethylamino)ethylamino]methyl]-2-N,3-N-dimethylpropane-1,2,3-triamine?
1-N,3-N-bis[2-(ethylamino)ethyl]-2-[[2-(ethylamino)ethylamino]methyl]-2-N,3-N-dimethylpropane-1,2,3-triamine has a molecular weight of 359.61 g/mol, XLogP of -1.12, 19 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[2-(ethylamino)ethyl]-2-[[2-(ethylamino)ethylamino]methyl]-2-N,3-N-dimethylpropane-1,2,3-triamine is sourced from PubChem (CID 123480428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).