(Z)-N'-[12-[3-(12-bromododecyl)pyrrol-1-yl]dodecyl]-N-tridecylethene-1,2-diamine

C43H82BrN3 — CID 130424625

IUPAC(Z)-N'-[12-[3-(12-bromododecyl)pyrrol-1-yl]dodecyl]-N-tridecylethene-1,2-diamine
SMILESCCCCCCCCCCCCCN/C=C\NCCCCCCCCCCCCn1ccc(CCCCCCCCCCCCBr)c1
InChIInChI=1S/C43H82BrN3/c1-2-3-4-5-6-7-10-15-20-25-30-36-45-38-39-46-37-31-26-21-16-11-12-17-22-27-32-40-47-41-34-43(42-47)33-28-23-18-13-8-9-14-19-24-29-35-44/h34,38-39,41-42,45-46H,2-33,35-37,40H2,1H3/b39-38-
InChIKeyLSBHTQVMEOPZGH-OKULSNQLSA-N
MW721.05 g/mol
LogP14.19
Rot. Bonds39

About (Z)-N'-[12-[3-(12-bromododecyl)pyrrol-1-yl]dodecyl]-N-tridecylethene-1,2-diamine

(Z)-N'-[12-[3-(12-bromododecyl)pyrrol-1-yl]dodecyl]-N-tridecylethene-1,2-diamine (PubChem CID 130424625) has the molecular formula C43H82BrN3 and a molecular weight of 721.05 g/mol. Its IUPAC name is (Z)-N'-[12-[3-(12-bromododecyl)pyrrol-1-yl]dodecyl]-N-tridecylethene-1,2-diamine.

Molecular Properties

Compound Name(Z)-N'-[12-[3-(12-bromododecyl)pyrrol-1-yl]dodecyl]-N-tridecylethene-1,2-diamine
PubChem CID130424625
Molecular FormulaC43H82BrN3
Molecular Weight721.05 g/mol
Exact Mass719.57
IUPAC Name(Z)-N'-[12-[3-(12-bromododecyl)pyrrol-1-yl]dodecyl]-N-tridecylethene-1,2-diamine
SMILESCCCCCCCCCCCCCN/C=C\NCCCCCCCCCCCCn1ccc(CCCCCCCCCCCCBr)c1
InChIInChI=1S/C43H82BrN3/c1-2-3-4-5-6-7-10-15-20-25-30-36-45-38-39-46-37-31-26-21-16-11-12-17-22-27-32-40-47-41-34-43(42-47)33-28-23-18-13-8-9-14-19-24-29-35-44/h34,38-39,41-42,45-46H,2-33,35-37,40H2,1H3/b39-38-
InChIKeyLSBHTQVMEOPZGH-OKULSNQLSA-N
XLogP14.19
TPSA28.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.05
LogP ≤ 514.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-propyl-1-undecylpyrrole;hydrochloride
CID 175874758
3-dodecyl-1-ethylpyrrole
CID 66960014
1-dodecyl-3-propylpyrrole;formonitrile
CID 175849627
methanesulfonic acid;1-pentyl-3-propylpyrrole
CID 175874652
1,3-dibutylpyrrole;hydrochloride
CID 175874933
3-butyl-1-nonylpyrrole;trifluoromethanesulfonic acid
CID 175875008
(1-heptylpyrrol-3-yl)methanol
CID 66399953
N-[(1-dodecylpyrrol-3-yl)methyl]ethanamine
CID 66404098
1-methyl-3-tricosylpyrrole
CID 68544519
1,3-dibutylpyrrole;trifluoromethanesulfonic acid
CID 175875115
methyl 1-tetradecylpyrrole-3-carboxylate
CID 155368040
1-decylpyridin-4-imine
CID 534503

Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[12-[3-(12-bromododecyl)pyrrol-1-yl]dodecyl]-N-tridecylethene-1,2-diamine?
The IUPAC name of (Z)-N'-[12-[3-(12-bromododecyl)pyrrol-1-yl]dodecyl]-N-tridecylethene-1,2-diamine (CID 130424625) is (Z)-N'-[12-[3-(12-bromododecyl)pyrrol-1-yl]dodecyl]-N-tridecylethene-1,2-diamine.
What is the SMILES notation for (Z)-N'-[12-[3-(12-bromododecyl)pyrrol-1-yl]dodecyl]-N-tridecylethene-1,2-diamine?
The canonical SMILES for (Z)-N'-[12-[3-(12-bromododecyl)pyrrol-1-yl]dodecyl]-N-tridecylethene-1,2-diamine is CCCCCCCCCCCCCN/C=C\NCCCCCCCCCCCCn1ccc(CCCCCCCCCCCCBr)c1.
What is the InChIKey of (Z)-N'-[12-[3-(12-bromododecyl)pyrrol-1-yl]dodecyl]-N-tridecylethene-1,2-diamine?
The InChIKey is LSBHTQVMEOPZGH-OKULSNQLSA-N. The full InChI is InChI=1S/C43H82BrN3/c1-2-3-4-5-6-7-10-15-20-25-30-36-45-38-39-46-37-31-26-21-16-11-12-17-22-27-32-40-47-41-34-43(42-47)33-28-23-18-13-8-9-14-19-24-29-35-44/h34,38-39,41-42,45-46H,2-33,35-37,40H2,1H3/b39-38-.
What are the key properties of (Z)-N'-[12-[3-(12-bromododecyl)pyrrol-1-yl]dodecyl]-N-tridecylethene-1,2-diamine?
(Z)-N'-[12-[3-(12-bromododecyl)pyrrol-1-yl]dodecyl]-N-tridecylethene-1,2-diamine has a molecular weight of 721.05 g/mol, XLogP of 14.19, 39 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-[12-[3-(12-bromododecyl)pyrrol-1-yl]dodecyl]-N-tridecylethene-1,2-diamine is sourced from PubChem (CID 130424625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).