2-N,3-N-didodecyl-5-(2-ethylpyrrol-2-yl)pentane-1,2,3,4-tetramine

C35H71N5 — CID 57266613

IUPAC2-N,3-N-didodecyl-5-(2-ethylpyrrol-2-yl)pentane-1,2,3,4-tetramine
SMILESCCCCCCCCCCCCNC(CN)C(NCCCCCCCCCCCC)C(N)CC1(CC)C=CC=N1
InChIInChI=1S/C35H71N5/c1-4-7-9-11-13-15-17-19-21-23-27-38-33(31-36)34(32(37)30-35(6-3)26-25-29-40-35)39-28-24-22-20-18-16-14-12-10-8-5-2/h25-26,29,32-34,38-39H,4-24,27-28,30-31,36-37H2,1-3H3
InChIKeyJXLBTVBASWAPOP-UHFFFAOYSA-N
MW561.99 g/mol
LogP8.21
Rot. Bonds30

About 2-N,3-N-didodecyl-5-(2-ethylpyrrol-2-yl)pentane-1,2,3,4-tetramine

2-N,3-N-didodecyl-5-(2-ethylpyrrol-2-yl)pentane-1,2,3,4-tetramine (PubChem CID 57266613) has the molecular formula C35H71N5 and a molecular weight of 561.99 g/mol. Its IUPAC name is 2-N,3-N-didodecyl-5-(2-ethylpyrrol-2-yl)pentane-1,2,3,4-tetramine.

Molecular Properties

Compound Name2-N,3-N-didodecyl-5-(2-ethylpyrrol-2-yl)pentane-1,2,3,4-tetramine
PubChem CID57266613
Molecular FormulaC35H71N5
Molecular Weight561.99 g/mol
Exact Mass561.57
IUPAC Name2-N,3-N-didodecyl-5-(2-ethylpyrrol-2-yl)pentane-1,2,3,4-tetramine
SMILESCCCCCCCCCCCCNC(CN)C(NCCCCCCCCCCCC)C(N)CC1(CC)C=CC=N1
InChIInChI=1S/C35H71N5/c1-4-7-9-11-13-15-17-19-21-23-27-38-33(31-36)34(32(37)30-35(6-3)26-25-29-40-35)39-28-24-22-20-18-16-14-12-10-8-5-2/h25-26,29,32-34,38-39H,4-24,27-28,30-31,36-37H2,1-3H3
InChIKeyJXLBTVBASWAPOP-UHFFFAOYSA-N
XLogP8.21
TPSA88.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.99
LogP ≤ 58.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(2-ethylpyrrol-2-yl)ethyl]ethane-1,2-diamine
CID 57152754
N-[2-[2-(2-aminoethyl)pyrrol-2-yl]ethyl]dodecan-1-amine
CID 57254824
5-Cycloundec-5-en-1-yl-1,4-diazacycloundec-11-ene
CID 70378160
2-N-[7-(ethylideneamino)-2-methyloctyl]-5-(methylideneamino)hept-6-ene-1,2-diamine
CID 91530227
2-N-[10-[(2-amino-3-ethylidene-4,5-dihydro-2H-pyridin-6-yl)methylidene]-11-ethyl-7-(methyliminomethyl)tridecan-2-yl]-2-methylpropane-1,2-diamine
CID 123948674

Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-didodecyl-5-(2-ethylpyrrol-2-yl)pentane-1,2,3,4-tetramine?
The IUPAC name of 2-N,3-N-didodecyl-5-(2-ethylpyrrol-2-yl)pentane-1,2,3,4-tetramine (CID 57266613) is 2-N,3-N-didodecyl-5-(2-ethylpyrrol-2-yl)pentane-1,2,3,4-tetramine.
What is the SMILES notation for 2-N,3-N-didodecyl-5-(2-ethylpyrrol-2-yl)pentane-1,2,3,4-tetramine?
The canonical SMILES for 2-N,3-N-didodecyl-5-(2-ethylpyrrol-2-yl)pentane-1,2,3,4-tetramine is CCCCCCCCCCCCNC(CN)C(NCCCCCCCCCCCC)C(N)CC1(CC)C=CC=N1.
What is the InChIKey of 2-N,3-N-didodecyl-5-(2-ethylpyrrol-2-yl)pentane-1,2,3,4-tetramine?
The InChIKey is JXLBTVBASWAPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H71N5/c1-4-7-9-11-13-15-17-19-21-23-27-38-33(31-36)34(32(37)30-35(6-3)26-25-29-40-35)39-28-24-22-20-18-16-14-12-10-8-5-2/h25-26,29,32-34,38-39H,4-24,27-28,30-31,36-37H2,1-3H3.
What are the key properties of 2-N,3-N-didodecyl-5-(2-ethylpyrrol-2-yl)pentane-1,2,3,4-tetramine?
2-N,3-N-didodecyl-5-(2-ethylpyrrol-2-yl)pentane-1,2,3,4-tetramine has a molecular weight of 561.99 g/mol, XLogP of 8.21, 30 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-didodecyl-5-(2-ethylpyrrol-2-yl)pentane-1,2,3,4-tetramine is sourced from PubChem (CID 57266613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).