[N'-[(3-ethenyl-2-prop-1-enyl-1,6,7,8-tetrahydroazulen-1-yl)methyl]carbamimidoyl]-methylidene-[2-(propylamino)ethyl]azanium

C23H35N4+ — CID 123511928

IUPAC[N'-[(3-ethenyl-2-prop-1-enyl-1,6,7,8-tetrahydroazulen-1-yl)methyl]carbamimidoyl]-methylidene-[2-(propylamino)ethyl]azanium
SMILESC=CC1=C(C=CC)C(C/N=C(\N)[N+](=C)CCNCCC)C2=C1C=CCCC2
InChIInChI=1S/C23H35N4/c1-5-11-19-18(7-3)20-12-9-8-10-13-21(20)22(19)17-26-23(24)27(4)16-15-25-14-6-2/h5,7,9,11-12,22,25H,3-4,6,8,10,13-17H2,1-2H3,(H2,24,26)/q+1
InChIKeyQWEKDILGBBTJLX-UHFFFAOYSA-N
MW367.56 g/mol
LogP3.74
Rot. Bonds9

About [N'-[(3-ethenyl-2-prop-1-enyl-1,6,7,8-tetrahydroazulen-1-yl)methyl]carbamimidoyl]-methylidene-[2-(propylamino)ethyl]azanium

[N'-[(3-ethenyl-2-prop-1-enyl-1,6,7,8-tetrahydroazulen-1-yl)methyl]carbamimidoyl]-methylidene-[2-(propylamino)ethyl]azanium (PubChem CID 123511928) has the molecular formula C23H35N4+ and a molecular weight of 367.56 g/mol. Its IUPAC name is [N'-[(3-ethenyl-2-prop-1-enyl-1,6,7,8-tetrahydroazulen-1-yl)methyl]carbamimidoyl]-methylidene-[2-(propylamino)ethyl]azanium.

Molecular Properties

Compound Name[N'-[(3-ethenyl-2-prop-1-enyl-1,6,7,8-tetrahydroazulen-1-yl)methyl]carbamimidoyl]-methylidene-[2-(propylamino)ethyl]azanium
PubChem CID123511928
Molecular FormulaC23H35N4+
Molecular Weight367.56 g/mol
Exact Mass367.29
IUPAC Name[N'-[(3-ethenyl-2-prop-1-enyl-1,6,7,8-tetrahydroazulen-1-yl)methyl]carbamimidoyl]-methylidene-[2-(propylamino)ethyl]azanium
SMILESC=CC1=C(C=CC)C(C/N=C(\N)[N+](=C)CCNCCC)C2=C1C=CCCC2
InChIInChI=1S/C23H35N4/c1-5-11-19-18(7-3)20-12-9-8-10-13-21(20)22(19)17-26-23(24)27(4)16-15-25-14-6-2/h5,7,9,11-12,22,25H,3-4,6,8,10,13-17H2,1-2H3,(H2,24,26)/q+1
InChIKeyQWEKDILGBBTJLX-UHFFFAOYSA-N
XLogP3.74
TPSA53.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.56
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [N'-[(3-ethenyl-2-prop-1-enyl-1,6,7,8-tetrahydroazulen-1-yl)methyl]carbamimidoyl]-methylidene-[2-(propylamino)ethyl]azanium?
The IUPAC name of [N'-[(3-ethenyl-2-prop-1-enyl-1,6,7,8-tetrahydroazulen-1-yl)methyl]carbamimidoyl]-methylidene-[2-(propylamino)ethyl]azanium (CID 123511928) is [N'-[(3-ethenyl-2-prop-1-enyl-1,6,7,8-tetrahydroazulen-1-yl)methyl]carbamimidoyl]-methylidene-[2-(propylamino)ethyl]azanium.
What is the SMILES notation for [N'-[(3-ethenyl-2-prop-1-enyl-1,6,7,8-tetrahydroazulen-1-yl)methyl]carbamimidoyl]-methylidene-[2-(propylamino)ethyl]azanium?
The canonical SMILES for [N'-[(3-ethenyl-2-prop-1-enyl-1,6,7,8-tetrahydroazulen-1-yl)methyl]carbamimidoyl]-methylidene-[2-(propylamino)ethyl]azanium is C=CC1=C(C=CC)C(C/N=C(\N)[N+](=C)CCNCCC)C2=C1C=CCCC2.
What is the InChIKey of [N'-[(3-ethenyl-2-prop-1-enyl-1,6,7,8-tetrahydroazulen-1-yl)methyl]carbamimidoyl]-methylidene-[2-(propylamino)ethyl]azanium?
The InChIKey is QWEKDILGBBTJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N4/c1-5-11-19-18(7-3)20-12-9-8-10-13-21(20)22(19)17-26-23(24)27(4)16-15-25-14-6-2/h5,7,9,11-12,22,25H,3-4,6,8,10,13-17H2,1-2H3,(H2,24,26)/q+1.
What are the key properties of [N'-[(3-ethenyl-2-prop-1-enyl-1,6,7,8-tetrahydroazulen-1-yl)methyl]carbamimidoyl]-methylidene-[2-(propylamino)ethyl]azanium?
[N'-[(3-ethenyl-2-prop-1-enyl-1,6,7,8-tetrahydroazulen-1-yl)methyl]carbamimidoyl]-methylidene-[2-(propylamino)ethyl]azanium has a molecular weight of 367.56 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[(3-ethenyl-2-prop-1-enyl-1,6,7,8-tetrahydroazulen-1-yl)methyl]carbamimidoyl]-methylidene-[2-(propylamino)ethyl]azanium is sourced from PubChem (CID 123511928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).