2-[4,7-bis(carboxymethyl)-10-[2-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane

C41H75N11O13 — CID 171639688

About 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane

2-[4,7-bis(carboxymethyl)-10-[2-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane (PubChem CID 171639688) has the molecular formula C41H75N11O13 and a molecular weight of 930.11 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
• PubChem CID: 171639688
• Molecular Formula: C41H75N11O13
• Molecular Weight: 930.11 g/mol
• Exact Mass: 929.55
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
• SMILES: CC.CCCCCNC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C39H69N11O13.C2H6/c1-7-8-9-11-40-30(51)21-42(2)33(54)24-44(4)35(56)26-46(6)36(57)25-45(5)34(55)23-43(3)32(53)10-12-41-31(52)22-47-13-15-48(27-37(58)59)17-19-50(29-39(62)63)20-18-49(16-14-47)28-38(60)61;1-2/h7-29H2,1-6H3,(H,40,51)(H,41,52)(H,58,59)(H,60,61)(H,62,63);1-2H3
• InChIKey: LRZBKCHUXJSPPD-UHFFFAOYSA-N
• XLogP: -3.41
• TPSA: 284.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.11
LogP ≤ 5	-3.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane (CID 171639688) is 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane is CC.CCCCCNC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane?

The InChIKey is LRZBKCHUXJSPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H69N11O13.C2H6/c1-7-8-9-11-40-30(51)21-42(2)33(54)24-44(4)35(56)26-46(6)36(57)25-45(5)34(55)23-43(3)32(53)10-12-41-31(52)22-47-13-15-48(27-37(58)59)17-19-50(29-39(62)63)20-18-49(16-14-47)28-38(60)61;1-2/h7-29H2,1-6H3,(H,40,51)(H,41,52)(H,58,59)(H,60,61)(H,62,63);1-2H3.

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane?

2-[4,7-bis(carboxymethyl)-10-[2-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane has a molecular weight of 930.11 g/mol, XLogP of -3.41, 25 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane is sourced from PubChem (CID 171639688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).