4-(butylamino)pent-4-enyl-[4-[5-[dimethyl-[4-(prop-1-en-2-ylamino)pentanoyl]azaniumyl]pent-1-en-2-ylamino]pentanoyl]-dimethylazanium

C31H61N5O2+2 — CID 123621874

IUPAC4-(butylamino)pent-4-enyl-[4-[5-[dimethyl-[4-(prop-1-en-2-ylamino)pentanoyl]azaniumyl]pent-1-en-2-ylamino]pentanoyl]-dimethylazanium
SMILESC=C(C)NC(C)CCC(=O)[N+](C)(C)CCCC(=C)NC(C)CCC(=O)[N+](C)(C)CCCC(=C)NCCCC
InChIInChI=1S/C31H61N5O2/c1-12-13-22-32-26(4)16-14-23-35(8,9)31(38)21-19-29(7)34-27(5)17-15-24-36(10,11)30(37)20-18-28(6)33-25(2)3/h28-29,32-34H,2,4-5,12-24H2,1,3,6-11H3/q+2
InChIKeyXMIKPLYQTAPHAD-UHFFFAOYSA-N
MW535.86 g/mol
LogP5.22
Rot. Bonds22

About 4-(butylamino)pent-4-enyl-[4-[5-[dimethyl-[4-(prop-1-en-2-ylamino)pentanoyl]azaniumyl]pent-1-en-2-ylamino]pentanoyl]-dimethylazanium

4-(butylamino)pent-4-enyl-[4-[5-[dimethyl-[4-(prop-1-en-2-ylamino)pentanoyl]azaniumyl]pent-1-en-2-ylamino]pentanoyl]-dimethylazanium (PubChem CID 123621874) has the molecular formula C31H61N5O2+2 and a molecular weight of 535.86 g/mol. Its IUPAC name is 4-(butylamino)pent-4-enyl-[4-[5-[dimethyl-[4-(prop-1-en-2-ylamino)pentanoyl]azaniumyl]pent-1-en-2-ylamino]pentanoyl]-dimethylazanium.

Molecular Properties

Compound Name4-(butylamino)pent-4-enyl-[4-[5-[dimethyl-[4-(prop-1-en-2-ylamino)pentanoyl]azaniumyl]pent-1-en-2-ylamino]pentanoyl]-dimethylazanium
PubChem CID123621874
Molecular FormulaC31H61N5O2+2
Molecular Weight535.86 g/mol
Exact Mass535.48
IUPAC Name4-(butylamino)pent-4-enyl-[4-[5-[dimethyl-[4-(prop-1-en-2-ylamino)pentanoyl]azaniumyl]pent-1-en-2-ylamino]pentanoyl]-dimethylazanium
SMILESC=C(C)NC(C)CCC(=O)[N+](C)(C)CCCC(=C)NC(C)CCC(=O)[N+](C)(C)CCCC(=C)NCCCC
InChIInChI=1S/C31H61N5O2/c1-12-13-22-32-26(4)16-14-23-35(8,9)31(38)21-19-29(7)34-27(5)17-15-24-36(10,11)30(37)20-18-28(6)33-25(2)3/h28-29,32-34H,2,4-5,12-24H2,1,3,6-11H3/q+2
InChIKeyXMIKPLYQTAPHAD-UHFFFAOYSA-N
XLogP5.22
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.86
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)pent-4-enyl-[4-[5-[dimethyl-[4-(prop-1-en-2-ylamino)pentanoyl]azaniumyl]pent-1-en-2-ylamino]pentanoyl]-dimethylazanium?
The IUPAC name of 4-(butylamino)pent-4-enyl-[4-[5-[dimethyl-[4-(prop-1-en-2-ylamino)pentanoyl]azaniumyl]pent-1-en-2-ylamino]pentanoyl]-dimethylazanium (CID 123621874) is 4-(butylamino)pent-4-enyl-[4-[5-[dimethyl-[4-(prop-1-en-2-ylamino)pentanoyl]azaniumyl]pent-1-en-2-ylamino]pentanoyl]-dimethylazanium.
What is the SMILES notation for 4-(butylamino)pent-4-enyl-[4-[5-[dimethyl-[4-(prop-1-en-2-ylamino)pentanoyl]azaniumyl]pent-1-en-2-ylamino]pentanoyl]-dimethylazanium?
The canonical SMILES for 4-(butylamino)pent-4-enyl-[4-[5-[dimethyl-[4-(prop-1-en-2-ylamino)pentanoyl]azaniumyl]pent-1-en-2-ylamino]pentanoyl]-dimethylazanium is C=C(C)NC(C)CCC(=O)[N+](C)(C)CCCC(=C)NC(C)CCC(=O)[N+](C)(C)CCCC(=C)NCCCC.
What is the InChIKey of 4-(butylamino)pent-4-enyl-[4-[5-[dimethyl-[4-(prop-1-en-2-ylamino)pentanoyl]azaniumyl]pent-1-en-2-ylamino]pentanoyl]-dimethylazanium?
The InChIKey is XMIKPLYQTAPHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61N5O2/c1-12-13-22-32-26(4)16-14-23-35(8,9)31(38)21-19-29(7)34-27(5)17-15-24-36(10,11)30(37)20-18-28(6)33-25(2)3/h28-29,32-34H,2,4-5,12-24H2,1,3,6-11H3/q+2.
What are the key properties of 4-(butylamino)pent-4-enyl-[4-[5-[dimethyl-[4-(prop-1-en-2-ylamino)pentanoyl]azaniumyl]pent-1-en-2-ylamino]pentanoyl]-dimethylazanium?
4-(butylamino)pent-4-enyl-[4-[5-[dimethyl-[4-(prop-1-en-2-ylamino)pentanoyl]azaniumyl]pent-1-en-2-ylamino]pentanoyl]-dimethylazanium has a molecular weight of 535.86 g/mol, XLogP of 5.22, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)pent-4-enyl-[4-[5-[dimethyl-[4-(prop-1-en-2-ylamino)pentanoyl]azaniumyl]pent-1-en-2-ylamino]pentanoyl]-dimethylazanium is sourced from PubChem (CID 123621874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).