About 4-[[5-[4-(butylamino)pent-4-enylamino]-5-oxopentan-2-yl]amino]pent-4-enyl-dimethyl-[4-(prop-1-en-2-ylamino)pentanoyl]azanium
4-[[5-[4-(butylamino)pent-4-enylamino]-5-oxopentan-2-yl]amino]pent-4-enyl-dimethyl-[4-(prop-1-en-2-ylamino)pentanoyl]azanium (PubChem CID 123580111) has the molecular formula C29H56N5O2+
and a molecular weight of 506.80 g/mol. Its IUPAC name is 4-[[5-[4-(butylamino)pent-4-enylamino]-5-oxopentan-2-yl]amino]pent-4-enyl-dimethyl-[4-(prop-1-en-2-ylamino)pentanoyl]azanium.
Molecular Properties
| Compound Name | 4-[[5-[4-(butylamino)pent-4-enylamino]-5-oxopentan-2-yl]amino]pent-4-enyl-dimethyl-[4-(prop-1-en-2-ylamino)pentanoyl]azanium |
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| PubChem CID | 123580111 |
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| Molecular Formula | C29H56N5O2+ |
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| Molecular Weight | 506.80 g/mol |
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| Exact Mass | 506.44 |
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| IUPAC Name | 4-[[5-[4-(butylamino)pent-4-enylamino]-5-oxopentan-2-yl]amino]pent-4-enyl-dimethyl-[4-(prop-1-en-2-ylamino)pentanoyl]azanium |
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| SMILES | C=C(C)NC(C)CCC(=O)[N+](C)(C)CCCC(=C)NC(C)CCC(=O)NCCCC(=C)NCCCC |
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| InChI | InChI=1S/C29H55N5O2/c1-10-11-20-30-24(4)14-12-21-31-28(35)18-16-27(7)33-25(5)15-13-22-34(8,9)29(36)19-17-26(6)32-23(2)3/h26-27,30,32-33H,2,4-5,10-22H2,1,3,6-9H3/p+1 |
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| InChIKey | HWZYBLNGCOIWJQ-UHFFFAOYSA-O |
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| XLogP | 4.73 |
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| TPSA | 82.26 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 22 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 506.80 |
| LogP ≤ 5 | 4.73 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
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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Analyze 4-[[5-[4-(butylamino)pent-4-enylamino]-5-oxopentan-2-yl]amino]pent-4-enyl-dimethyl-[4-(prop-1-en-2-ylamino)pentanoyl]azanium with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[[5-[4-(butylamino)pent-4-enylamino]-5-oxopentan-2-yl]amino]pent-4-enyl-dimethyl-[4-(prop-1-en-2-ylamino)pentanoyl]azanium?
The IUPAC name of 4-[[5-[4-(butylamino)pent-4-enylamino]-5-oxopentan-2-yl]amino]pent-4-enyl-dimethyl-[4-(prop-1-en-2-ylamino)pentanoyl]azanium (CID 123580111) is 4-[[5-[4-(butylamino)pent-4-enylamino]-5-oxopentan-2-yl]amino]pent-4-enyl-dimethyl-[4-(prop-1-en-2-ylamino)pentanoyl]azanium.
What is the SMILES notation for 4-[[5-[4-(butylamino)pent-4-enylamino]-5-oxopentan-2-yl]amino]pent-4-enyl-dimethyl-[4-(prop-1-en-2-ylamino)pentanoyl]azanium?
The canonical SMILES for 4-[[5-[4-(butylamino)pent-4-enylamino]-5-oxopentan-2-yl]amino]pent-4-enyl-dimethyl-[4-(prop-1-en-2-ylamino)pentanoyl]azanium is C=C(C)NC(C)CCC(=O)[N+](C)(C)CCCC(=C)NC(C)CCC(=O)NCCCC(=C)NCCCC.
What is the InChIKey of 4-[[5-[4-(butylamino)pent-4-enylamino]-5-oxopentan-2-yl]amino]pent-4-enyl-dimethyl-[4-(prop-1-en-2-ylamino)pentanoyl]azanium?
The InChIKey is HWZYBLNGCOIWJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H55N5O2/c1-10-11-20-30-24(4)14-12-21-31-28(35)18-16-27(7)33-25(5)15-13-22-34(8,9)29(36)19-17-26(6)32-23(2)3/h26-27,30,32-33H,2,4-5,10-22H2,1,3,6-9H3/p+1.
What are the key properties of 4-[[5-[4-(butylamino)pent-4-enylamino]-5-oxopentan-2-yl]amino]pent-4-enyl-dimethyl-[4-(prop-1-en-2-ylamino)pentanoyl]azanium?
4-[[5-[4-(butylamino)pent-4-enylamino]-5-oxopentan-2-yl]amino]pent-4-enyl-dimethyl-[4-(prop-1-en-2-ylamino)pentanoyl]azanium has a molecular weight of 506.80 g/mol, XLogP of 4.73, 22 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-(butylamino)pent-4-enylamino]-5-oxopentan-2-yl]amino]pent-4-enyl-dimethyl-[4-(prop-1-en-2-ylamino)pentanoyl]azanium is sourced from PubChem (CID 123580111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).