4-[butan-2-yl(propyl)amino]pent-4-enyl-methylidene-[1-(1-pent-3-en-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propan-2-yl]azanium

C27H50N3+ — CID 91466054

IUPAC4-[butan-2-yl(propyl)amino]pent-4-enyl-methylidene-[1-(1-pent-3-en-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propan-2-yl]azanium
SMILESC=C(CCC[N+](=C)C(C)CC1=CCCN(C(C)C=CC)CC1)N(CCC)C(C)CC
InChIInChI=1S/C27H50N3/c1-9-14-24(5)29-20-13-16-27(17-21-29)22-26(7)28(8)19-12-15-25(6)30(18-10-2)23(4)11-3/h9,14,16,23-24,26H,6,8,10-13,15,17-22H2,1-5,7H3/q+1
InChIKeyOMWVBQYWQYAVJY-UHFFFAOYSA-N
MW416.72 g/mol
LogP6.27
Rot. Bonds14

About 4-[butan-2-yl(propyl)amino]pent-4-enyl-methylidene-[1-(1-pent-3-en-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propan-2-yl]azanium

4-[butan-2-yl(propyl)amino]pent-4-enyl-methylidene-[1-(1-pent-3-en-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propan-2-yl]azanium (PubChem CID 91466054) has the molecular formula C27H50N3+ and a molecular weight of 416.72 g/mol. Its IUPAC name is 4-[butan-2-yl(propyl)amino]pent-4-enyl-methylidene-[1-(1-pent-3-en-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propan-2-yl]azanium.

Molecular Properties

Compound Name4-[butan-2-yl(propyl)amino]pent-4-enyl-methylidene-[1-(1-pent-3-en-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propan-2-yl]azanium
PubChem CID91466054
Molecular FormulaC27H50N3+
Molecular Weight416.72 g/mol
Exact Mass416.40
IUPAC Name4-[butan-2-yl(propyl)amino]pent-4-enyl-methylidene-[1-(1-pent-3-en-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propan-2-yl]azanium
SMILESC=C(CCC[N+](=C)C(C)CC1=CCCN(C(C)C=CC)CC1)N(CCC)C(C)CC
InChIInChI=1S/C27H50N3/c1-9-14-24(5)29-20-13-16-27(17-21-29)22-26(7)28(8)19-12-15-25(6)30(18-10-2)23(4)11-3/h9,14,16,23-24,26H,6,8,10-13,15,17-22H2,1-5,7H3/q+1
InChIKeyOMWVBQYWQYAVJY-UHFFFAOYSA-N
XLogP6.27
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.72
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[butan-2-yl(propyl)amino]pent-4-enyl-methylidene-[1-(1-pent-3-en-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propan-2-yl]azanium?
The IUPAC name of 4-[butan-2-yl(propyl)amino]pent-4-enyl-methylidene-[1-(1-pent-3-en-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propan-2-yl]azanium (CID 91466054) is 4-[butan-2-yl(propyl)amino]pent-4-enyl-methylidene-[1-(1-pent-3-en-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propan-2-yl]azanium.
What is the SMILES notation for 4-[butan-2-yl(propyl)amino]pent-4-enyl-methylidene-[1-(1-pent-3-en-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propan-2-yl]azanium?
The canonical SMILES for 4-[butan-2-yl(propyl)amino]pent-4-enyl-methylidene-[1-(1-pent-3-en-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propan-2-yl]azanium is C=C(CCC[N+](=C)C(C)CC1=CCCN(C(C)C=CC)CC1)N(CCC)C(C)CC.
What is the InChIKey of 4-[butan-2-yl(propyl)amino]pent-4-enyl-methylidene-[1-(1-pent-3-en-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propan-2-yl]azanium?
The InChIKey is OMWVBQYWQYAVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N3/c1-9-14-24(5)29-20-13-16-27(17-21-29)22-26(7)28(8)19-12-15-25(6)30(18-10-2)23(4)11-3/h9,14,16,23-24,26H,6,8,10-13,15,17-22H2,1-5,7H3/q+1.
What are the key properties of 4-[butan-2-yl(propyl)amino]pent-4-enyl-methylidene-[1-(1-pent-3-en-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propan-2-yl]azanium?
4-[butan-2-yl(propyl)amino]pent-4-enyl-methylidene-[1-(1-pent-3-en-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propan-2-yl]azanium has a molecular weight of 416.72 g/mol, XLogP of 6.27, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butan-2-yl(propyl)amino]pent-4-enyl-methylidene-[1-(1-pent-3-en-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propan-2-yl]azanium is sourced from PubChem (CID 91466054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).