ethane;2-[4-[2-[[3-[2-(hexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane;methanol

C30H62N8O8 — CID 171640122

About ethane;2-[4-[2-[[3-[2-(hexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane;methanol

ethane;2-[4-[2-[[3-[2-(hexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane;methanol (PubChem CID 171640122) has the molecular formula C30H62N8O8 and a molecular weight of 662.87 g/mol. Its IUPAC name is ethane;2-[4-[2-[[3-[2-(hexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane;methanol.

Molecular Properties

• Compound Name: ethane;2-[4-[2-[[3-[2-(hexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane;methanol
• PubChem CID: 171640122
• Molecular Formula: C30H62N8O8
• Molecular Weight: 662.87 g/mol
• Exact Mass: 662.47
• IUPAC Name: ethane;2-[4-[2-[[3-[2-(hexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane;methanol
• SMILES: C.CC.CCCCCCNC(=O)NNC(=O)CCNC(=O)CN1CCN(CC=O)CCN(CC=O)CCN(CC(=O)O)CC1.CO
• InChI: InChI=1S/C26H48N8O7.C2H6.CH4O.CH4/c1-2-3-4-5-7-28-26(41)30-29-23(37)6-8-27-24(38)21-33-13-11-31(17-19-35)9-10-32(18-20-36)12-14-34(16-15-33)22-25(39)40;2*1-2;/h19-20H,2-18,21-22H2,1H3,(H,27,38)(H,29,37)(H,39,40)(H2,28,30,41);1-2H3;2H,1H3;1H4
• InChIKey: LHVOSFZYHFFXPZ-UHFFFAOYSA-N
• XLogP: -0.62
• TPSA: 203.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.87
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-[2-[[3-[2-(hexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane;methanol?

The IUPAC name of ethane;2-[4-[2-[[3-[2-(hexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane;methanol (CID 171640122) is ethane;2-[4-[2-[[3-[2-(hexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane;methanol.

What is the SMILES notation for ethane;2-[4-[2-[[3-[2-(hexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane;methanol?

The canonical SMILES for ethane;2-[4-[2-[[3-[2-(hexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane;methanol is C.CC.CCCCCCNC(=O)NNC(=O)CCNC(=O)CN1CCN(CC=O)CCN(CC=O)CCN(CC(=O)O)CC1.CO.

What is the InChIKey of ethane;2-[4-[2-[[3-[2-(hexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane;methanol?

The InChIKey is LHVOSFZYHFFXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N8O7.C2H6.CH4O.CH4/c1-2-3-4-5-7-28-26(41)30-29-23(37)6-8-27-24(38)21-33-13-11-31(17-19-35)9-10-32(18-20-36)12-14-34(16-15-33)22-25(39)40;2*1-2;/h19-20H,2-18,21-22H2,1H3,(H,27,38)(H,29,37)(H,39,40)(H2,28,30,41);1-2H3;2H,1H3;1H4.

What are the key properties of ethane;2-[4-[2-[[3-[2-(hexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane;methanol?

ethane;2-[4-[2-[[3-[2-(hexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane;methanol has a molecular weight of 662.87 g/mol, XLogP of -0.62, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[4-[2-[[3-[2-(hexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane;methanol is sourced from PubChem (CID 171640122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).