chloro-[(3S)-4-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-3-[[(Z)-octadec-9-enoyl]amino]-4-oxobutyl]azanide

C29H56ClN6O2- — CID 58668200

About chloro-[(3S)-4-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-3-[[(Z)-octadec-9-enoyl]amino]-4-oxobutyl]azanide

chloro-[(3S)-4-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-3-[[(Z)-octadec-9-enoyl]amino]-4-oxobutyl]azanide (PubChem CID 58668200) has the molecular formula C29H56ClN6O2- and a molecular weight of 556.26 g/mol. Its IUPAC name is chloro-[(3S)-4-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-3-[[(Z)-octadec-9-enoyl]amino]-4-oxobutyl]azanide.

Molecular Properties

• Compound Name: chloro-[(3S)-4-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-3-[[(Z)-octadec-9-enoyl]amino]-4-oxobutyl]azanide
• PubChem CID: 58668200
• Molecular Formula: C29H56ClN6O2-
• Molecular Weight: 556.26 g/mol
• Exact Mass: 555.42
• IUPAC Name: chloro-[(3S)-4-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-3-[[(Z)-octadec-9-enoyl]amino]-4-oxobutyl]azanide
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC[N-]Cl)C(=O)NCN1CCN(CNC)CC1
• InChI: InChI=1S/C29H56ClN6O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(37)34-27(19-20-33-30)29(38)32-26-36-23-21-35(22-24-36)25-31-2/h10-11,27,31H,3-9,12-26H2,1-2H3,(H,32,38)(H,34,37)/q-1/b11-10-/t27-/m0/s1
• InChIKey: VHLYYIHRFVFLQT-UZFIPDPJSA-N
• XLogP: 5.29
• TPSA: 90.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 24
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.26
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chloro-[(3S)-4-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-3-[[(Z)-octadec-9-enoyl]amino]-4-oxobutyl]azanide?

The IUPAC name of chloro-[(3S)-4-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-3-[[(Z)-octadec-9-enoyl]amino]-4-oxobutyl]azanide (CID 58668200) is chloro-[(3S)-4-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-3-[[(Z)-octadec-9-enoyl]amino]-4-oxobutyl]azanide.

What is the SMILES notation for chloro-[(3S)-4-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-3-[[(Z)-octadec-9-enoyl]amino]-4-oxobutyl]azanide?

The canonical SMILES for chloro-[(3S)-4-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-3-[[(Z)-octadec-9-enoyl]amino]-4-oxobutyl]azanide is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC[N-]Cl)C(=O)NCN1CCN(CNC)CC1.

What is the InChIKey of chloro-[(3S)-4-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-3-[[(Z)-octadec-9-enoyl]amino]-4-oxobutyl]azanide?

The InChIKey is VHLYYIHRFVFLQT-UZFIPDPJSA-N. The full InChI is InChI=1S/C29H56ClN6O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(37)34-27(19-20-33-30)29(38)32-26-36-23-21-35(22-24-36)25-31-2/h10-11,27,31H,3-9,12-26H2,1-2H3,(H,32,38)(H,34,37)/q-1/b11-10-/t27-/m0/s1.

What are the key properties of chloro-[(3S)-4-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-3-[[(Z)-octadec-9-enoyl]amino]-4-oxobutyl]azanide?

chloro-[(3S)-4-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-3-[[(Z)-octadec-9-enoyl]amino]-4-oxobutyl]azanide has a molecular weight of 556.26 g/mol, XLogP of 5.29, 24 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for chloro-[(3S)-4-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-3-[[(Z)-octadec-9-enoyl]amino]-4-oxobutyl]azanide is sourced from PubChem (CID 58668200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).